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CHEMBRIDGE-ZINC03863338

 MMsINC code: MMs00754894
Type: Ionized
Formula: C16H18NO4-
SMILES:   O1C2CCC1C(C(=O)[O-])C2C(=O)NCCc1ccccc1
InChI:   InChI=1/C16H19NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.323 g/mol  logS: -2.20559  SlogP: -0.11123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977829  Sterimol/B1: 3.52273  Sterimol/B2: 4.15236  Sterimol/B3: 4.25185
  Sterimol/B4: 4.96493  Sterimol/L: 16.0105 
 
 Surface and Volume Properties
  Accessible surface: 520.005  Positive charged surface: 313.533  Negative charged surface: 206.472  Volume: 275.125
  Hydrophobic surface: 373.489  Hydrophilic surface: 146.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00754893
CHEMBRIDGE-ZINC03863338