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PUBCHEM-ZINC02011468

 MMsINC code: MMs02849498
Type: Neutral
Formula: C10H12O3
SMILES:   Oc1ccc(cc1)C(CC)C(O)=O
InChI:   InChI=1/C10H12O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9,11H,2H2,1H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.77079  SlogP: 1.9704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220013  Sterimol/B1: 2.11631  Sterimol/B2: 3.04006  Sterimol/B3: 4.12666
  Sterimol/B4: 6.40334  Sterimol/L: 11.0358 
 
 Surface and Volume Properties
  Accessible surface: 372.535  Positive charged surface: 235.719  Negative charged surface: 136.816  Volume: 176
  Hydrophobic surface: 214.573  Hydrophilic surface: 157.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02849499
PUBCHEM-ZINC02011468