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IFLAB-ZINC04279947

 MMsINC code: MMs02035833
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1CCCC1CNC(CC(=O)Nc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C16H22N2O4/c1-11-4-2-5-12(8-11)18-15(19)9-14(16(20)21)17-10-13-6-3-7-22-13/h2,4-5,8,13-14,17H,3,6-7,9-10H2,1H3,(H,18,19)(H,20,21)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.40061  SlogP: 1.54542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854084  Sterimol/B1: 2.52374  Sterimol/B2: 3.52323  Sterimol/B3: 5.49178
  Sterimol/B4: 7.89251  Sterimol/L: 16.5096 
 
 Surface and Volume Properties
  Accessible surface: 582.938  Positive charged surface: 408.427  Negative charged surface: 174.511  Volume: 296.625
  Hydrophobic surface: 447.091  Hydrophilic surface: 135.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.