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NCID-ZINC04758880

 MMsINC code: MMs02401010
Type: Neutral
Formula: C9H17NO4
SMILES:   O1C(CO)C(N=C(C)C)C(O)C1OC
InChI:   InChI=1/C9H17NO4/c1-5(2)10-7-6(4-11)14-9(13-3)8(7)12/h6-9,11-12H,4H2,1-3H3/t6-,7+,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=76.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.05885  SlogP: -0.4397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152378  Sterimol/B1: 2.17761  Sterimol/B2: 3.1275  Sterimol/B3: 4.75651
  Sterimol/B4: 6.46499  Sterimol/L: 12.6898 
 
 Surface and Volume Properties
  Accessible surface: 420.422  Positive charged surface: 325.939  Negative charged surface: 94.4837  Volume: 197.375
  Hydrophobic surface: 305.866  Hydrophilic surface: 114.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.