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CHEMBRIDGE-ZINC00291762

 MMsINC code: MMs00602346
Type: Ionized
Formula: C15H18NO4-
SMILES:   O1CCCC1C(CC(=O)Nc1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C15H19NO4/c1-10-4-6-11(7-5-10)16-14(17)9-12(15(18)19)13-3-2-8-20-13/h4-7,12-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)/p-1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.312 g/mol  logS: -2.6506  SlogP: 0.86872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031575  Sterimol/B1: 2.77046  Sterimol/B2: 3.74766  Sterimol/B3: 4.01923
  Sterimol/B4: 4.29126  Sterimol/L: 16.6155 
 
 Surface and Volume Properties
  Accessible surface: 511.652  Positive charged surface: 329.712  Negative charged surface: 181.939  Volume: 263.875
  Hydrophobic surface: 415.382  Hydrophilic surface: 96.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00602345
CHEMBRIDGE-ZINC00291762