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PUBCHEM-ZINC05275779

 MMsINC code: MMs03230050
Type: Neutral
Formula: C21H32O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC(O)=O
InChI:   InChI=1/C21H32O4/c1-19-8-5-14(22)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)12-18(23)24/h3,14-17,22,25H,4-12H2,1-2H3,(H,23,24)/t14-,15+,16-,17+,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.483 g/mol  logS: -3.49449  SlogP: 3.5159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14116  Sterimol/B1: 2.59435  Sterimol/B2: 2.84664  Sterimol/B3: 5.40718
  Sterimol/B4: 5.4256  Sterimol/L: 16.3338 
 
 Surface and Volume Properties
  Accessible surface: 543.577  Positive charged surface: 390.206  Negative charged surface: 153.37  Volume: 341.375
  Hydrophobic surface: 343.328  Hydrophilic surface: 200.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03230051
PUBCHEM-ZINC05275779