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IFLAB-ZINC04137176

 MMsINC code: MMs02020356
Type: Neutral
Formula: C12H12O3
SMILES:   o1cc(c2cc(ccc12)CC)CC(O)=O
InChI:   InChI=1/C12H12O3/c1-2-8-3-4-11-10(5-8)9(7-15-11)6-12(13)14/h3-5,7H,2,6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.225 g/mol  logS: -3.85022  SlogP: 2.62224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087706  Sterimol/B1: 2.69164  Sterimol/B2: 2.70642  Sterimol/B3: 3.58672
  Sterimol/B4: 6.46604  Sterimol/L: 11.0897 
 
 Surface and Volume Properties
  Accessible surface: 417.35  Positive charged surface: 247.523  Negative charged surface: 165.734  Volume: 198.75
  Hydrophobic surface: 288.683  Hydrophilic surface: 128.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02020357
IFLAB-ZINC04137176