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MDPI-ZINC03849407

 MMsINC code: MMs02182430
Type: Neutral
Formula: C15H18ClNO
SMILES:   Clc1ccc(cc1)C1=NOC2C1CCCCCC2
InChI:   InChI=1/C15H18ClNO/c16-12-9-7-11(8-10-12)15-13-5-3-1-2-4-6-14(13)18-17-15/h7-10,13-14H,1-6H2/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.768 g/mol  logS: -4.85676  SlogP: 4.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870143  Sterimol/B1: 2.40688  Sterimol/B2: 3.26399  Sterimol/B3: 4.15525
  Sterimol/B4: 5.22991  Sterimol/L: 14.8053 
 
 Surface and Volume Properties
  Accessible surface: 470.108  Positive charged surface: 265.107  Negative charged surface: 205.001  Volume: 253.75
  Hydrophobic surface: 424.356  Hydrophilic surface: 45.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.