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NCID-ZINC04916725

 MMsINC code: MMs02415911
Type: Neutral
Formula: C9H16N2O7
SMILES:   O1C(C(=O)N)C(O)C(O)C(O)C1NC(OCC)=O
InChI:   InChI=1/C9H16N2O7/c1-2-17-9(16)11-8-5(14)3(12)4(13)6(18-8)7(10)15/h3-6,8,12-14H,2H2,1H3,(H2,10,15)(H,11,16)/t3-,4+,5+,6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=44.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.234 g/mol  logS: -0.01029  SlogP: -2.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620968  Sterimol/B1: 2.90452  Sterimol/B2: 3.48892  Sterimol/B3: 4.12949
  Sterimol/B4: 5.04205  Sterimol/L: 14.1912 
 
 Surface and Volume Properties
  Accessible surface: 474.429  Positive charged surface: 325.657  Negative charged surface: 148.772  Volume: 220.375
  Hydrophobic surface: 163.278  Hydrophilic surface: 311.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.