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KEYORGANICS-ZINC04110067

 MMsINC code: MMs02124552
Type: Neutral
Formula: C13H14O3
SMILES:   O=C1CCC(C(O)=O)C1Cc1ccccc1
InChI:   InChI=1/C13H14O3/c14-12-7-6-10(13(15)16)11(12)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,16)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.252 g/mol  logS: -1.49259  SlogP: 1.90897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127789  Sterimol/B1: 3.02601  Sterimol/B2: 3.56691  Sterimol/B3: 4.15972
  Sterimol/B4: 4.97045  Sterimol/L: 12.2202 
 
 Surface and Volume Properties
  Accessible surface: 417.063  Positive charged surface: 254.872  Negative charged surface: 162.191  Volume: 210.875
  Hydrophobic surface: 314.122  Hydrophilic surface: 102.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02124553
KEYORGANICS-ZINC04110067