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NCID-ZINC01581863

 MMsINC code: MMs02239095
Type: Neutral
Formula: C12H22N2O3
SMILES:   O(C(=O)C1N(CCC1NC(C)(C)C)C(=O)C)C
InChI:   InChI=1/C12H22N2O3/c1-8(15)14-7-6-9(13-12(2,3)4)10(14)11(16)17-5/h9-10,13H,6-7H2,1-5H3/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=63.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.319 g/mol  logS: -1.17183  SlogP: 0.5369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131176  Sterimol/B1: 3.20628  Sterimol/B2: 3.27364  Sterimol/B3: 3.46643
  Sterimol/B4: 6.75937  Sterimol/L: 13.2165 
 
 Surface and Volume Properties
  Accessible surface: 468.047  Positive charged surface: 343.739  Negative charged surface: 124.308  Volume: 247.5
  Hydrophobic surface: 361.723  Hydrophilic surface: 106.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02239096
NCID-ZINC01581863