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MAYBRIDGE-ZINC00119667

 MMsINC code: MMs02135033
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)C1N(CCC1)C(=O)C
InChI:   InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.0474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.2127  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153811  Sterimol/B1: 3.01711  Sterimol/B2: 3.04521  Sterimol/B3: 3.50858
  Sterimol/B4: 4.98844  Sterimol/L: 9.30092 
 
 Surface and Volume Properties
  Accessible surface: 337.31  Positive charged surface: 224.144  Negative charged surface: 113.166  Volume: 146.75
  Hydrophobic surface: 219.338  Hydrophilic surface: 117.972
 
 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


MMs02135034
MAYBRIDGE-ZINC00119667