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NCID-ZINC05182170

 MMsINC code: MMs02446726
Type: Neutral
Formula: C21H30O6
SMILES:   O1C2(C34C(C(CCC3)(C)C(OC4)=O)C(O)(CC2C)C)CCC12CCOC2=O
InChI:   InChI=1/C21H30O6/c1-13-11-18(3,24)14-17(2)5-4-6-19(14,12-26-15(17)22)21(13)8-7-20(27-21)9-10-25-16(20)23/h13-14,24H,4-12H2,1-3H3/t13-,14-,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)=176.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.465 g/mol  logS: -3.53324  SlogP: 2.3617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19738  Sterimol/B1: 2.4517  Sterimol/B2: 3.44546  Sterimol/B3: 4.55926
  Sterimol/B4: 7.3865  Sterimol/L: 13.5715 
 
 Surface and Volume Properties
  Accessible surface: 518.957  Positive charged surface: 359.978  Negative charged surface: 158.979  Volume: 345.375
  Hydrophobic surface: 354.38  Hydrophilic surface: 164.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.