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PUBCHEM-ZINC05821091

 MMsINC code: MMs03400117
Type: Ionized
Formula: C21H27O4-
SMILES:   O1c2c(C3C(CCC(=C3)C(=O)[O-])C1(C)C)c(O)cc(c2)CCCCC
InChI:   InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.443 g/mol  logS: -5.40152  SlogP: 3.46577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676828  Sterimol/B1: 3.59166  Sterimol/B2: 3.6037  Sterimol/B3: 5.50017
  Sterimol/B4: 6.0682  Sterimol/L: 18.0732 
 
 Surface and Volume Properties
  Accessible surface: 612.589  Positive charged surface: 416.618  Negative charged surface: 195.97  Volume: 346.75
  Hydrophobic surface: 438.351  Hydrophilic surface: 174.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03400116
PUBCHEM-ZINC05821091