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PUBCHEM-ZINC02020743

 MMsINC code: MMs02856047
Type: Neutral
Formula: C13H18O3
SMILES:   Oc1c(cc(cc1CCC)C(O)=O)CCC
InChI:   InChI=1/C13H18O3/c1-3-5-9-7-11(13(15)16)8-10(6-4-2)12(9)14/h7-8,14H,3-6H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.37415  SlogP: 2.99534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651795  Sterimol/B1: 2.61435  Sterimol/B2: 2.74729  Sterimol/B3: 3.06495
  Sterimol/B4: 8.155  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 463.994  Positive charged surface: 311.137  Negative charged surface: 152.857  Volume: 231.125
  Hydrophobic surface: 292.356  Hydrophilic surface: 171.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02856048
PUBCHEM-ZINC02020743