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IFLAB-ZINC04279946

 MMsINC code: MMs02035832
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)=77.1087 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: 0.0370595  Sterimol/B1: 2.76073  Sterimol/B2: 3.53525  Sterimol/B3: 4.70026
  Sterimol/B4: 7.36397  Sterimol/L: 15.8278 
 
 Surface and Volume Properties
  Accessible surface: 574.804  Positive charged surface: 407.732  Negative charged surface: 167.072  Volume: 298.375
  Hydrophobic surface: 437.777  Hydrophilic surface: 137.027
 
 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.