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PUBCHEM-ZINC03613279

 MMsINC code: MMs03022329
Type: Neutral
Formula: C10H17NO2
SMILES:   O(C(=O)C)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/t8-,9+,10+

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Potential Energy
Epot(MMFF94)=54.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -1.00872  SlogP: 1.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253292  Sterimol/B1: 2.73044  Sterimol/B2: 3.51446  Sterimol/B3: 3.75187
  Sterimol/B4: 4.79331  Sterimol/L: 11.5311 
 
 Surface and Volume Properties
  Accessible surface: 369.504  Positive charged surface: 284.212  Negative charged surface: 85.2918  Volume: 186
  Hydrophobic surface: 333.932  Hydrophilic surface: 35.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03022330
PUBCHEM-ZINC03613279