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PUBCHEM-ZINC05113004

 MMsINC code: MMs03201411
Type: Neutral
Formula: C6H11NO4
SMILES:   OC(=O)C(NO)CCCC=O
InChI:   InChI=1/C6H11NO4/c8-4-2-1-3-5(7-11)6(9)10/h4-5,7,11H,1-3H2,(H,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.60086  SlogP: -0.2124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121051  Sterimol/B1: 2.70749  Sterimol/B2: 3.34392  Sterimol/B3: 3.50078
  Sterimol/B4: 4.38182  Sterimol/L: 11.3249 
 
 Surface and Volume Properties
  Accessible surface: 352.859  Positive charged surface: 236.149  Negative charged surface: 116.711  Volume: 146.125
  Hydrophobic surface: 125.085  Hydrophilic surface: 227.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03201412
PUBCHEM-ZINC05113004