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NCID-ZINC04915559

 MMsINC code: MMs02415720
Type: Neutral
Formula: C7H15NO3
SMILES:   OC1CCC(NC1CO)CO
InChI:   InChI=1/C7H15NO3/c9-3-5-1-2-7(11)6(4-10)8-5/h5-11H,1-4H2/t5-,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.69776  SlogP: -1.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134788  Sterimol/B1: 2.58129  Sterimol/B2: 2.9671  Sterimol/B3: 3.12299
  Sterimol/B4: 6.12457  Sterimol/L: 9.70642 
 
 Surface and Volume Properties
  Accessible surface: 356.963  Positive charged surface: 288.94  Negative charged surface: 68.0227  Volume: 159.25
  Hydrophobic surface: 196.51  Hydrophilic surface: 160.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02415721
NCID-ZINC04915559