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NCID-ZINC01529317

 MMsINC code: MMs02218741
Type: Neutral
Formula: C10H18N2O3
SMILES:   O=C1NC(CCCCCC(O)=O)C(N1)C
InChI:   InChI=1/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=2.74475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -1.07867  SlogP: 1.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516516  Sterimol/B1: 2.1065  Sterimol/B2: 2.81735  Sterimol/B3: 3.46263
  Sterimol/B4: 5.98674  Sterimol/L: 15.0455 
 
 Surface and Volume Properties
  Accessible surface: 449.194  Positive charged surface: 319.609  Negative charged surface: 129.585  Volume: 209
  Hydrophobic surface: 219.852  Hydrophilic surface: 229.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02218742
NCID-ZINC01529317