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NCID-ZINC05648364

 MMsINC code: MMs02482897
Type: Neutral
Formula: C9H17NO4
SMILES:   O1N2C(CC1CO)C(OC)(OC)CC2
InChI:   InChI=1/C9H17NO4/c1-12-9(13-2)3-4-10-8(9)5-7(6-11)14-10/h7-8,11H,3-6H2,1-2H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=61.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.34597  SlogP: -0.254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223004  Sterimol/B1: 2.52908  Sterimol/B2: 4.05123  Sterimol/B3: 4.18963
  Sterimol/B4: 5.23325  Sterimol/L: 11.6511 
 
 Surface and Volume Properties
  Accessible surface: 394.946  Positive charged surface: 333.886  Negative charged surface: 61.0597  Volume: 194
  Hydrophobic surface: 322.275  Hydrophilic surface: 72.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.