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ASINEX-ZINC02475565

 MMsINC code: MMs00272442
Type: Neutral
Formula: C9H17NO4
SMILES:   O1CC(NCCC(O)=O)C(O)(CC1)C
InChI:   InChI=1/C9H17NO4/c1-9(13)3-5-14-6-7(9)10-4-2-8(11)12/h7,10,13H,2-6H2,1H3,(H,11,12)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.14684  SlogP: -0.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105452  Sterimol/B1: 2.15002  Sterimol/B2: 2.52796  Sterimol/B3: 4.42682
  Sterimol/B4: 5.10391  Sterimol/L: 13.236 
 
 Surface and Volume Properties
  Accessible surface: 410.143  Positive charged surface: 301.209  Negative charged surface: 108.934  Volume: 192.25
  Hydrophobic surface: 233.478  Hydrophilic surface: 176.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.