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ACDBLOCKS-ZINC04235137

 MMsINC code: MMs00002409
Type: Neutral
Formula: C9H15NO3
SMILES:   O=C1N(CC(C1)C(O)=O)C(CC)C
InChI:   InChI=1/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=1.85248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.29639  SlogP: 0.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18874  Sterimol/B1: 2.15873  Sterimol/B2: 3.34062  Sterimol/B3: 3.83764
  Sterimol/B4: 5.99429  Sterimol/L: 11.662 
 
 Surface and Volume Properties
  Accessible surface: 381.453  Positive charged surface: 257.391  Negative charged surface: 124.061  Volume: 180.75
  Hydrophobic surface: 220.006  Hydrophilic surface: 161.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00002410
ACDBLOCKS-ZINC04235137