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NCID-ZINC01727029

 MMsINC code: MMs02350669
Type: Ionized
Formula: C10H16NO+
SMILES:   O(C)c1cc(CC[NH3+])c(cc1)C
InChI:   InChI=1/C10H15NO/c1-8-3-4-10(12-2)7-9(8)5-6-11/h3-4,7H,5-6,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.61118  SlogP: 0.78799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585209  Sterimol/B1: 2.43375  Sterimol/B2: 2.79297  Sterimol/B3: 2.90062
  Sterimol/B4: 6.11457  Sterimol/L: 12.1468 
 
 Surface and Volume Properties
  Accessible surface: 397.123  Positive charged surface: 312.868  Negative charged surface: 84.2553  Volume: 186.125
  Hydrophobic surface: 306.036  Hydrophilic surface: 91.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02350668
NCID-ZINC01727029