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NCID-ZINC02562390

 MMsINC code: MMs02380305
Type: Neutral
Formula: C7H15NO3
SMILES:   O1C(C)C(O)C(N)CC1OC
InChI:   InChI=1/C7H15NO3/c1-4-7(9)5(8)3-6(10-2)11-4/h4-7,9H,3,8H2,1-2H3/t4-,5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.07681  SlogP: -0.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167909  Sterimol/B1: 2.13707  Sterimol/B2: 3.00868  Sterimol/B3: 3.10807
  Sterimol/B4: 6.95294  Sterimol/L: 10.176 
 
 Surface and Volume Properties
  Accessible surface: 356.498  Positive charged surface: 292.336  Negative charged surface: 64.1622  Volume: 158.75
  Hydrophobic surface: 232.682  Hydrophilic surface: 123.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02380306
NCID-ZINC02562390