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PUBCHEM-ZINC03734761

 MMsINC code: MMs03063125
Type: Neutral
Formula: C11H13ClFN
SMILES:   Clc1cc(F)ccc1C1NCCCC1
InChI:   InChI=1/C11H13ClFN/c12-10-7-8(13)4-5-9(10)11-3-1-2-6-14-11/h4-5,7,11,14H,1-3,6H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.683 g/mol  logS: -2.9088  SlogP: 3.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105196  Sterimol/B1: 2.44395  Sterimol/B2: 2.80894  Sterimol/B3: 3.64143
  Sterimol/B4: 6.038  Sterimol/L: 12.3189 
 
 Surface and Volume Properties
  Accessible surface: 395.057  Positive charged surface: 225.242  Negative charged surface: 169.815  Volume: 198
  Hydrophobic surface: 380.443  Hydrophilic surface: 14.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03063126
PUBCHEM-ZINC03734761