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PUBCHEM-ZINC02007887

MMsINC code: MMs02847326

Type: Neutral
Formula: C15H17ClN2O2
SMILES:   Clc1ccc(OC(n2ccnc2)C(=O)C(C)(C)C)cc1
InChI:   InChI=1/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.766 g/mol  logS: -3.28687  SlogP: 3.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182265  Sterimol/B1: 2.51126  Sterimol/B2: 3.57098  Sterimol/B3: 4.27363
  Sterimol/B4: 7.41265  Sterimol/L: 14.4376 
 
 Surface and Volume Properties
  Accessible surface: 510.758  Positive charged surface: 282.838  Negative charged surface: 227.92  Volume: 277.25
  Hydrophobic surface: 409.714  Hydrophilic surface: 101.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.