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PUBCHEM-ZINC03080831

 MMsINC code: MMs02991047
Type: Neutral
Formula: C13H14O4
SMILES:   O(C(=O)C1(CC1c1ccccc1)C(O)=O)CC
InChI:   InChI=1/C13H14O4/c1-2-17-12(16)13(11(14)15)8-10(13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,14,15)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.251 g/mol  logS: -2.00734  SlogP: 1.808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997914  Sterimol/B1: 2.71042  Sterimol/B2: 3.75048  Sterimol/B3: 4.18696
  Sterimol/B4: 4.69161  Sterimol/L: 14.6668 
 
 Surface and Volume Properties
  Accessible surface: 453.781  Positive charged surface: 286.446  Negative charged surface: 167.335  Volume: 223.625
  Hydrophobic surface: 317.757  Hydrophilic surface: 136.024
 
 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


MMs02991048
PUBCHEM-ZINC03080831