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PUBCHEM-ZINC03601017

 MMsINC code: MMs03018886
Type: Neutral
Formula: C7H15NO3
SMILES:   O(C(=O)C)CCN(CCO)C
InChI:   InChI=1/C7H15NO3/c1-7(10)11-6-4-8(2)3-5-9/h9H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.29858  SlogP: -0.5264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162739  Sterimol/B1: 3.14282  Sterimol/B2: 3.50448  Sterimol/B3: 3.66727
  Sterimol/B4: 5.02178  Sterimol/L: 11.1555 
 
 Surface and Volume Properties
  Accessible surface: 387.889  Positive charged surface: 312.509  Negative charged surface: 75.3806  Volume: 165.25
  Hydrophobic surface: 293.463  Hydrophilic surface: 94.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03018887
PUBCHEM-ZINC03601017