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PUBCHEM-ZINC04657688

MMsINC code: MMs03148458

Type: Neutral
Formula: C16H17Cl2NO
SMILES:   Clc1cc(ccc1Cl)CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C16H17Cl2NO/c1-11(16(20)13-5-3-2-4-6-13)19-10-12-7-8-14(17)15(18)9-12/h2-9,11,16,19-20H,10H2,1H3/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.224 g/mol  logS: -4.48653  SlogP: 4.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049156  Sterimol/B1: 2.13344  Sterimol/B2: 2.54063  Sterimol/B3: 4.39651
  Sterimol/B4: 6.51707  Sterimol/L: 17.5227 
 
 Surface and Volume Properties
  Accessible surface: 541.33  Positive charged surface: 254.626  Negative charged surface: 286.704  Volume: 289
  Hydrophobic surface: 472.705  Hydrophilic surface: 68.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03148459
PUBCHEM-ZINC04657688