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CHEMDIV-ZINC04046417

 MMsINC code: MMs00924166
Type: Neutral
Formula: C7H11NO3
SMILES:   O=C1NC(CC1)CCC(O)=O
InChI:   InChI=1/C7H11NO3/c9-6-3-1-5(8-6)2-4-7(10)11/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=0.241789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.07517  SlogP: 0.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857891  Sterimol/B1: 2.25563  Sterimol/B2: 2.80489  Sterimol/B3: 3.0235
  Sterimol/B4: 5.04685  Sterimol/L: 11.4747 
 
 Surface and Volume Properties
  Accessible surface: 343.243  Positive charged surface: 228.38  Negative charged surface: 114.863  Volume: 145.875
  Hydrophobic surface: 171.429  Hydrophilic surface: 171.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00924167
CHEMDIV-ZINC04046417