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PUBCHEM-ZINC03172155

 MMsINC code: MMs03004866
Type: Neutral
Formula: C17H24ClNO
SMILES:   Clc1ccc(cc1)CNC(=O)CC1CC(CC)C1(C)C
InChI:   InChI=1/C17H24ClNO/c1-4-13-9-14(17(13,2)3)10-16(20)19-11-12-5-7-15(18)8-6-12/h5-8,13-14H,4,9-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.838 g/mol  logS: -5.97893  SlogP: 4.685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694886  Sterimol/B1: 2.21806  Sterimol/B2: 3.54268  Sterimol/B3: 3.86679
  Sterimol/B4: 6.56812  Sterimol/L: 17.9653 
 
 Surface and Volume Properties
  Accessible surface: 574.905  Positive charged surface: 308.976  Negative charged surface: 214.267  Volume: 301.125
  Hydrophobic surface: 471.703  Hydrophilic surface: 103.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.