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PUBCHEM-ZINC02048512

 MMsINC code: MMs02865820
Type: Neutral
Formula: C11H14O3
SMILES:   Oc1ccc(cc1)CC(CC)C(O)=O
InChI:   InChI=1/C11H14O3/c1-2-9(11(13)14)7-8-3-5-10(12)6-4-8/h3-6,9,12H,2,7H2,1H3,(H,13,14)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.65271  SlogP: 2.04547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106437  Sterimol/B1: 2.15681  Sterimol/B2: 3.14433  Sterimol/B3: 3.28652
  Sterimol/B4: 6.09845  Sterimol/L: 12.5422 
 
 Surface and Volume Properties
  Accessible surface: 404.586  Positive charged surface: 257.591  Negative charged surface: 146.995  Volume: 191.75
  Hydrophobic surface: 256.861  Hydrophilic surface: 147.725
 
 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


MMs02865821
PUBCHEM-ZINC02048512