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PUBCHEM-ZINC06382379

 MMsINC code: MMs03697283
Type: Neutral
Formula: C17H22ClNO
SMILES:   Clc1c2c(cccc2)c(cc1)C(O)CCN(CC)CC
InChI:   InChI=1/C17H22ClNO/c1-3-19(4-2)12-11-17(20)15-9-10-16(18)14-8-6-5-7-13(14)15/h5-10,17,20H,3-4,11-12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.822 g/mol  logS: -4.52215  SlogP: 4.354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097872  Sterimol/B1: 3.07408  Sterimol/B2: 3.08402  Sterimol/B3: 4.2827
  Sterimol/B4: 6.1525  Sterimol/L: 15.004 
 
 Surface and Volume Properties
  Accessible surface: 540.267  Positive charged surface: 311.814  Negative charged surface: 219.33  Volume: 295.375
  Hydrophobic surface: 461.663  Hydrophilic surface: 78.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03697284
PUBCHEM-ZINC06382379