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PUBCHEM-ZINC06145105

 MMsINC code: MMs03562295
Type: Neutral
Formula: C16H21ClN2O2
SMILES:   Clc1cc(NC(=O)N(C)C2CCC(CC2O)C=C)ccc1
InChI:   InChI=1/C16H21ClN2O2/c1-3-11-7-8-14(15(20)9-11)19(2)16(21)18-13-6-4-5-12(17)10-13/h3-6,10-11,14-15,20H,1,7-9H2,2H3,(H,18,21)/t11-,14+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.809 g/mol  logS: -3.48771  SlogP: 3.5193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132498  Sterimol/B1: 2.11798  Sterimol/B2: 4.4368  Sterimol/B3: 4.5242
  Sterimol/B4: 5.8867  Sterimol/L: 15.607 
 
 Surface and Volume Properties
  Accessible surface: 538.435  Positive charged surface: 330.93  Negative charged surface: 207.505  Volume: 290
  Hydrophobic surface: 436.367  Hydrophilic surface: 102.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.