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PUBCHEM-ZINC06884234

 MMsINC code: MMs03888519
Type: Neutral
Formula: C15H31NO
SMILES:   OCC(NC1CCC(CC1)C(C)(C)C)C(C)C
InChI:   InChI=1/C15H31NO/c1-11(2)14(10-17)16-13-8-6-12(7-9-13)15(3,4)5/h11-14,16-17H,6-10H2,1-5H3/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=65.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.419 g/mol  logS: -3.41771  SlogP: 3.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136088  Sterimol/B1: 3.43142  Sterimol/B2: 4.08926  Sterimol/B3: 4.23014
  Sterimol/B4: 4.61057  Sterimol/L: 13.8303 
 
 Surface and Volume Properties
  Accessible surface: 488.419  Positive charged surface: 368.799  Negative charged surface: 119.62  Volume: 281.5
  Hydrophobic surface: 359.191  Hydrophilic surface: 129.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03888520
PUBCHEM-ZINC06884234