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MDPI-ZINC04273445

 MMsINC code: MMs02186589
Type: Ionized
Formula: C30H47O4-
SMILES:   OC1C(C2CCC3(C(CC=C4C5CC(CCC5(CCC34C)C(=O)[O-])(C)C)C2(CC1O)C
)C)(C)C
InChI:   InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21-,22-,23-,27-,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.702 g/mol  logS: -8.16444  SlogP: 4.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144031  Sterimol/B1: 2.49857  Sterimol/B2: 4.10984  Sterimol/B3: 5.40011
  Sterimol/B4: 6.66327  Sterimol/L: 17.3355 
 
 Surface and Volume Properties
  Accessible surface: 682.341  Positive charged surface: 476.755  Negative charged surface: 205.585  Volume: 491.625
  Hydrophobic surface: 452.137  Hydrophilic surface: 230.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02186588
MDPI-ZINC04273445