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NCID-ZINC01649594

 MMsINC code: MMs02289552
Type: Neutral
Formula: C7H11NO3
SMILES:   O(C(=O)C(N)C(O)C)CC#C
InChI:   InChI=1/C7H11NO3/c1-3-4-11-7(10)6(8)5(2)9/h1,5-6,9H,4,8H2,2H3/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=35.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.73339  SlogP: -1.12909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113032  Sterimol/B1: 2.33043  Sterimol/B2: 2.73623  Sterimol/B3: 3.78088
  Sterimol/B4: 4.70368  Sterimol/L: 11.9958 
 
 Surface and Volume Properties
  Accessible surface: 373.142  Positive charged surface: 225.289  Negative charged surface: 147.853  Volume: 156.5
  Hydrophobic surface: 200.824  Hydrophilic surface: 172.318
 
 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: no related molecules available.