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ASINEX-ZINC04942937

 MMsINC code: MMs00407366
Type: Neutral
Formula: C14H16ClNO3
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCCO
InChI:   InChI=1/C14H16ClNO3/c1-18-14-4-2-10(8-12(14)15)13-5-3-11(19-13)9-16-6-7-17/h2-5,8,16-17H,6-7,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.739 g/mol  logS: -3.85426  SlogP: 2.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411655  Sterimol/B1: 2.40939  Sterimol/B2: 3.34612  Sterimol/B3: 3.40975
  Sterimol/B4: 6.41015  Sterimol/L: 16.9479 
 
 Surface and Volume Properties
  Accessible surface: 540.317  Positive charged surface: 353.606  Negative charged surface: 186.711  Volume: 261.875
  Hydrophobic surface: 454.714  Hydrophilic surface: 85.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00407367
ASINEX-ZINC04942937