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PUBCHEM-ZINC03733590

 MMsINC code: MMs03062394
Type: Ionized
Formula: C12H18NO+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]CCC1C
InChI:   InChI=1/C12H17NO/c1-9-7-8-13-12(9)10-3-5-11(14-2)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3/p+1/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.90552  SlogP: 1.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175225  Sterimol/B1: 2.28706  Sterimol/B2: 2.47573  Sterimol/B3: 5.23548
  Sterimol/B4: 5.37298  Sterimol/L: 12.9927 
 
 Surface and Volume Properties
  Accessible surface: 420.348  Positive charged surface: 337.364  Negative charged surface: 82.984  Volume: 211.125
  Hydrophobic surface: 348.214  Hydrophilic surface: 72.134
 
 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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Parent related molecule:


MMs03062393
PUBCHEM-ZINC03733590