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ACROSORGANICS-ZINC00241533

 MMsINC code: MMs00006538
Type: Ionized
Formula: C13H15O3-
SMILES:   O(C)c1ccc(cc1)C1(CCCC1)C(=O)[O-]
InChI:   InChI=1/C13H16O3/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.26 g/mol  logS: -3.05852  SlogP: 1.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118378  Sterimol/B1: 3.43423  Sterimol/B2: 4.04694  Sterimol/B3: 4.65561
  Sterimol/B4: 4.69982  Sterimol/L: 13.1295 
 
 Surface and Volume Properties
  Accessible surface: 427.245  Positive charged surface: 280.326  Negative charged surface: 146.919  Volume: 219
  Hydrophobic surface: 349.975  Hydrophilic surface: 77.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00006537
ACROSORGANICS-ZINC00241533