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PUBCHEM-ZINC03733590

 MMsINC code: MMs03062393
Type: Neutral
Formula: C12H17NO
SMILES:   O(C)c1ccc(cc1)C1NCCC1C
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/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.92991  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155499  Sterimol/B1: 2.44747  Sterimol/B2: 3.68548  Sterimol/B3: 3.90201
  Sterimol/B4: 5.57536  Sterimol/L: 12.8037 
 
 Surface and Volume Properties
  Accessible surface: 403.054  Positive charged surface: 321.593  Negative charged surface: 81.4608  Volume: 205
  Hydrophobic surface: 350.452  Hydrophilic surface: 52.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03062394
PUBCHEM-ZINC03733590