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PUBCHEM-ZINC06067519

 MMsINC code: MMs03520469
Type: Neutral
Formula: C21H30O6
SMILES:   O1CC23CC(O)C4C(C2CCC3(O)C1(O)CO)CCC1=CC(=O)CCC14C
InChI:   InChI=1/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -2.42111  SlogP: 0.9114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115959  Sterimol/B1: 1.99202  Sterimol/B2: 3.58393  Sterimol/B3: 5.40394
  Sterimol/B4: 5.52781  Sterimol/L: 15.804 
 
 Surface and Volume Properties
  Accessible surface: 547.669  Positive charged surface: 395.439  Negative charged surface: 152.23  Volume: 348.5
  Hydrophobic surface: 343.649  Hydrophilic surface: 204.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.