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VITASM-ZINC04784770

 MMsINC code: MMs03965674
Type: Neutral
Formula: C9H15NO5
SMILES:   O1CCCC1CNC(=O)COCC(O)=O
InChI:   InChI=1/C9H15NO5/c11-8(5-14-6-9(12)13)10-4-7-2-1-3-15-7/h7H,1-6H2,(H,10,11)(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.221 g/mol  logS: -0.59661  SlogP: -0.6172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352557  Sterimol/B1: 2.48699  Sterimol/B2: 3.18859  Sterimol/B3: 3.47469
  Sterimol/B4: 3.61275  Sterimol/L: 16.3964 
 
 Surface and Volume Properties
  Accessible surface: 453.253  Positive charged surface: 337.656  Negative charged surface: 115.598  Volume: 198.875
  Hydrophobic surface: 279.587  Hydrophilic surface: 173.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03965675
VITASM-ZINC04784770