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PUBCHEM-ZINC06066912

 MMsINC code: MMs03519819
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2085 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: 0.214946  Sterimol/B1: 2.02961  Sterimol/B2: 2.85628  Sterimol/B3: 3.53611
  Sterimol/B4: 6.77508  Sterimol/L: 9.59198 
 
 Surface and Volume Properties
  Accessible surface: 350.141  Positive charged surface: 282.624  Negative charged surface: 67.5177  Volume: 159.125
  Hydrophobic surface: 219.234  Hydrophilic surface: 130.907
 
 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


MMs03519820
PUBCHEM-ZINC06066912