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CHEMDIV-ZINC03008281

MMsINC code: MMs00901441

Type: Neutral
Formula: C16H21ClN2O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCCC
InChI:   InChI=1/C16H21ClN2O2/c1-2-3-10-18-16(21)14-8-9-15(20)19(14)11-12-6-4-5-7-13(12)17/h4-7,14H,2-3,8-11H2,1H3,(H,18,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.809 g/mol  logS: -3.60861  SlogP: 3.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751951  Sterimol/B1: 2.94403  Sterimol/B2: 4.03459  Sterimol/B3: 4.53615
  Sterimol/B4: 6.70688  Sterimol/L: 15.8844 
 
 Surface and Volume Properties
  Accessible surface: 557.721  Positive charged surface: 358.561  Negative charged surface: 199.16  Volume: 299
  Hydrophobic surface: 470.175  Hydrophilic surface: 87.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.