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PUBCHEM-ZINC05965591

 MMsINC code: MMs03465699
Type: Neutral
Formula: C7H17NO3
SMILES:   O(CCN(CCO)C)CCO
InChI:   InChI=1/C7H17NO3/c1-8(2-4-9)3-6-11-7-5-10/h9-10H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.217 g/mol  logS: 0.77401  SlogP: -1.0806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189344  Sterimol/B1: 2.25341  Sterimol/B2: 2.8696  Sterimol/B3: 4.60479
  Sterimol/B4: 5.43609  Sterimol/L: 10.6297 
 
 Surface and Volume Properties
  Accessible surface: 396.496  Positive charged surface: 360.542  Negative charged surface: 35.9538  Volume: 172.5
  Hydrophobic surface: 294.202  Hydrophilic surface: 102.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03465700
PUBCHEM-ZINC05965591