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NCID-ZINC01641591

 MMsINC code: MMs02283587
Type: Ionized
Formula: C14H20NO+
SMILES:   O(C)c1ccc(cc1)C1CC(=CCC1[NH3+])C
InChI:   InChI=1/C14H19NO/c1-10-3-8-14(15)13(9-10)11-4-6-12(16-2)7-5-11/h3-7,13-14H,8-9,15H2,1-2H3/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.32 g/mol  logS: -1.76072  SlogP: 2.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985544  Sterimol/B1: 2.18256  Sterimol/B2: 2.89089  Sterimol/B3: 4.02834
  Sterimol/B4: 5.97115  Sterimol/L: 14.622 
 
 Surface and Volume Properties
  Accessible surface: 463.272  Positive charged surface: 352.983  Negative charged surface: 110.29  Volume: 240.875
  Hydrophobic surface: 387.85  Hydrophilic surface: 75.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs02283586
NCID-ZINC01641591