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APOLLO-ZINC01494949

 MMsINC code: MMs00049281
Type: Ionized
Formula: C13H16NO4-
SMILES:   O(C(C)(C)C)C(=O)Nc1cc(ccc1)CC(=O)[O-]
InChI:   InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.93674  SlogP: 1.32597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572339  Sterimol/B1: 2.44453  Sterimol/B2: 4.08896  Sterimol/B3: 4.65691
  Sterimol/B4: 4.82151  Sterimol/L: 15.3703 
 
 Surface and Volume Properties
  Accessible surface: 491.182  Positive charged surface: 292.18  Negative charged surface: 199.002  Volume: 242.75
  Hydrophobic surface: 312.563  Hydrophilic surface: 178.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00049280
APOLLO-ZINC01494949