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CHEMBRIDGE-ZINC04990219

 MMsINC code: MMs00822572
Type: Neutral
Formula: C13H19NO
SMILES:   OC1CCCN(C1)Cc1ccc(cc1)C
InChI:   InChI=1/C13H19NO/c1-11-4-6-12(7-5-11)9-14-8-2-3-13(15)10-14/h4-7,13,15H,2-3,8-10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.08009  SlogP: 2.21812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992029  Sterimol/B1: 2.52237  Sterimol/B2: 3.70485  Sterimol/B3: 4.1957
  Sterimol/B4: 4.2885  Sterimol/L: 14.1373 
 
 Surface and Volume Properties
  Accessible surface: 446.073  Positive charged surface: 320.184  Negative charged surface: 125.889  Volume: 221
  Hydrophobic surface: 388.876  Hydrophilic surface: 57.197
 
 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


MMs00822573
CHEMBRIDGE-ZINC04990219