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ALFAAESAR-ZINC03880881

 MMsINC code: MMs00024407
Type: Neutral
Formula: C9H18N2O2
SMILES:   O(C(C)(C)C)C(=O)NC1CCNC1
InChI:   InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -0.93911  SlogP: 0.873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108793  Sterimol/B1: 2.22608  Sterimol/B2: 2.54613  Sterimol/B3: 4.38869
  Sterimol/B4: 4.6889  Sterimol/L: 12.776 
 
 Surface and Volume Properties
  Accessible surface: 413.132  Positive charged surface: 318.729  Negative charged surface: 94.4038  Volume: 194.5
  Hydrophobic surface: 287.487  Hydrophilic surface: 125.645
 
 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


MMs00024408
ALFAAESAR-ZINC03880881