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NCID-ZINC01605757

 MMsINC code: MMs02257933
Type: Neutral
Formula: C9H18N2O3
SMILES:   O(C(=O)CNC(=O)C(N)C(CC)C)C
InChI:   InChI=1/C9H18N2O3/c1-4-6(2)8(10)9(13)11-5-7(12)14-3/h6,8H,4-5,10H2,1-3H3,(H,11,13)/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=51.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.10861  SlogP: -0.351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0541869  Sterimol/B1: 2.38227  Sterimol/B2: 2.66131  Sterimol/B3: 3.40925
  Sterimol/B4: 5.77982  Sterimol/L: 14.5761 
 
 Surface and Volume Properties
  Accessible surface: 430.702  Positive charged surface: 321.062  Negative charged surface: 109.639  Volume: 204.875
  Hydrophobic surface: 259.14  Hydrophilic surface: 171.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02257934
NCID-ZINC01605757