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NCID-ZINC01730663

 MMsINC code: MMs02353531
Type: Ionized
Formula: C12H18NO+
SMILES:   OC1(CC[NH2+]CC1)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO/c1-10-2-4-11(5-3-10)12(14)6-8-13-9-7-12/h2-5,13-14H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.92475  SlogP: 0.85132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08484  Sterimol/B1: 2.92564  Sterimol/B2: 3.51919  Sterimol/B3: 3.68087
  Sterimol/B4: 3.81474  Sterimol/L: 12.8845 
 
 Surface and Volume Properties
  Accessible surface: 415.653  Positive charged surface: 318.055  Negative charged surface: 97.5979  Volume: 210.75
  Hydrophobic surface: 328.887  Hydrophilic surface: 86.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02353530
NCID-ZINC01730663