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NCID-ZINC02033577

 MMsINC code: MMs02378690
Type: Neutral
Formula: C6H9NO3
SMILES:   OC(=O)C1N(CCC1)C=O
InChI:   InChI=1/C6H9NO3/c8-4-7-3-1-2-5(7)6(9)10/h4-5H,1-3H2,(H,9,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.10162  SlogP: -0.3082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199723  Sterimol/B1: 2.61645  Sterimol/B2: 2.94244  Sterimol/B3: 3.1337
  Sterimol/B4: 5.90877  Sterimol/L: 9.01195 
 
 Surface and Volume Properties
  Accessible surface: 311.755  Positive charged surface: 216.179  Negative charged surface: 95.5752  Volume: 130
  Hydrophobic surface: 169.552  Hydrophilic surface: 142.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02378691
NCID-ZINC02033577