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AURORAFEINCHEMIE-ZINC05353651

 MMsINC code: MMs00474903
Type: Neutral
Formula: C15H21ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C15H21ClN2O3/c1-10(2)8-13(14(19)21-3)18-15(20)17-9-11-4-6-12(16)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H2,17,18,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.797 g/mol  logS: -4.07411  SlogP: 2.9933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730534  Sterimol/B1: 2.31998  Sterimol/B2: 3.21527  Sterimol/B3: 4.88691
  Sterimol/B4: 8.01827  Sterimol/L: 16.4657 
 
 Surface and Volume Properties
  Accessible surface: 594.691  Positive charged surface: 371.516  Negative charged surface: 223.175  Volume: 300.375
  Hydrophobic surface: 464.864  Hydrophilic surface: 129.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.