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IFLAB-ZINC04280147

 MMsINC code: MMs02036029
Type: Neutral
Formula: C15H21ClN2O3
SMILES:   Clc1cc(NC(=O)CC(NCC(C)C)C(O)=O)ccc1C
InChI:   InChI=1/C15H21ClN2O3/c1-9(2)8-17-13(15(20)21)7-14(19)18-11-5-4-10(3)12(16)6-11/h4-6,9,13,17H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.797 g/mol  logS: -2.85718  SlogP: 2.67582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756141  Sterimol/B1: 3.03065  Sterimol/B2: 3.62946  Sterimol/B3: 4.63612
  Sterimol/B4: 7.10245  Sterimol/L: 15.1242 
 
 Surface and Volume Properties
  Accessible surface: 574.31  Positive charged surface: 349.622  Negative charged surface: 224.688  Volume: 295.5
  Hydrophobic surface: 415.723  Hydrophilic surface: 158.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.