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CHEMDIV-ZINC00249054

 MMsINC code: MMs00846159
Type: Neutral
Formula: C14H18O4
SMILES:   OC(=O)C(Cc1cc(cc(c1)C)C)C(C(O)=O)C
InChI:   InChI=1/C14H18O4/c1-8-4-9(2)6-11(5-8)7-12(14(17)18)10(3)13(15)16/h4-6,10,12H,7H2,1-3H3,(H,15,16)(H,17,18)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.294 g/mol  logS: -2.1996  SlogP: 2.26741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111792  Sterimol/B1: 2.0811  Sterimol/B2: 2.78321  Sterimol/B3: 4.11802
  Sterimol/B4: 7.01413  Sterimol/L: 12.6755 
 
 Surface and Volume Properties
  Accessible surface: 476.788  Positive charged surface: 294.393  Negative charged surface: 182.395  Volume: 245.75
  Hydrophobic surface: 311.797  Hydrophilic surface: 164.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00846160
CHEMDIV-ZINC00249054