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PUBCHEM-ZINC05821086

 MMsINC code: MMs03400111
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5318 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: 0.129063  Sterimol/B1: 2.94526  Sterimol/B2: 5.6521  Sterimol/B3: 5.65898
  Sterimol/B4: 6.03234  Sterimol/L: 15.8962 
 
 Surface and Volume Properties
  Accessible surface: 617.467  Positive charged surface: 416.581  Negative charged surface: 200.886  Volume: 348.875
  Hydrophobic surface: 429.577  Hydrophilic surface: 187.89
 
 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:


MMs03400110
PUBCHEM-ZINC05821086