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PUBCHEM-ZINC06070263

 MMsINC code: MMs03523144
Type: Ionized
Formula: C18H21O4-
SMILES:   O1c2c(C=CC1(CCC=C(C)C)C)c(O)c(C(=O)[O-])c(c2)C
InChI:   InChI=1/C18H22O4/c1-11(2)6-5-8-18(4)9-7-13-14(22-18)10-12(3)15(16(13)19)17(20)21/h6-7,9-10,19H,5,8H2,1-4H3,(H,20,21)/p-1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.362 g/mol  logS: -4.60013  SlogP: 2.97482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162085  Sterimol/B1: 2.33428  Sterimol/B2: 2.40538  Sterimol/B3: 5.42025
  Sterimol/B4: 7.67592  Sterimol/L: 14.5045 
 
 Surface and Volume Properties
  Accessible surface: 542.526  Positive charged surface: 334.974  Negative charged surface: 207.553  Volume: 300.75
  Hydrophobic surface: 406.06  Hydrophilic surface: 136.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03523143
PUBCHEM-ZINC06070263