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ACROSORGANICS-ZINC01758567

 MMsINC code: MMs00011867
Type: Ionized
Formula: C10H16NO+
SMILES:   OCCC[NH2+]Cc1ccccc1
InChI:   InChI=1/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.244 g/mol  logS: -1.10022  SlogP: 0.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784491  Sterimol/B1: 2.26009  Sterimol/B2: 3.61167  Sterimol/B3: 3.77665
  Sterimol/B4: 3.99773  Sterimol/L: 13.9096 
 
 Surface and Volume Properties
  Accessible surface: 409.238  Positive charged surface: 292.631  Negative charged surface: 116.607  Volume: 187
  Hydrophobic surface: 326.608  Hydrophilic surface: 82.63
 
 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:


MMs00011866
ACROSORGANICS-ZINC01758567