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ASINEX-ZINC04951408

 MMsINC code: MMs00411557
Type: Neutral
Formula: C15H20ClNO
SMILES:   Clc1ccccc1C1NCCC2(O)C1CCCC2
InChI:   InChI=1/C15H20ClNO/c16-13-7-2-1-5-11(13)14-12-6-3-4-8-15(12,18)9-10-17-14/h1-2,5,7,12,14,17-18H,3-4,6,8-10H2/t12-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.784 g/mol  logS: -3.35344  SlogP: 3.3912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38167  Sterimol/B1: 2.43612  Sterimol/B2: 4.76892  Sterimol/B3: 4.79729
  Sterimol/B4: 6.00279  Sterimol/L: 10.8072 
 
 Surface and Volume Properties
  Accessible surface: 436.132  Positive charged surface: 292.563  Negative charged surface: 143.568  Volume: 250
  Hydrophobic surface: 394.8  Hydrophilic surface: 41.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00411558
ASINEX-ZINC04951408