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PUBCHEM-ZINC06891050

 MMsINC code: MMs03891800
Type: Neutral
Formula: C15H31NO5
SMILES:   OC1C(O)C(O)CN(CCCCCCOCCC)C1CO
InChI:   InChI=1/C15H31NO5/c1-2-8-21-9-6-4-3-5-7-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.415 g/mol  logS: -0.30581  SlogP: -0.2674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328696  Sterimol/B1: 3.07904  Sterimol/B2: 3.46095  Sterimol/B3: 4.05179
  Sterimol/B4: 4.87702  Sterimol/L: 20.242 
 
 Surface and Volume Properties
  Accessible surface: 615.881  Positive charged surface: 526.84  Negative charged surface: 89.0405  Volume: 310.125
  Hydrophobic surface: 436.481  Hydrophilic surface: 179.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03891801
PUBCHEM-ZINC06891050