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PUBCHEM-ZINC06891051

 MMsINC code: MMs03891803
Type: Ionized
Formula: C15H32NO5+
SMILES:   OC1C(O)C(O)C[NH+](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/p+1/t12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.423 g/mol  logS: -0.28142  SlogP: -1.6845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301791  Sterimol/B1: 3.11865  Sterimol/B2: 3.58056  Sterimol/B3: 4.77342
  Sterimol/B4: 5.01403  Sterimol/L: 20.4012 
 
 Surface and Volume Properties
  Accessible surface: 615.041  Positive charged surface: 510.686  Negative charged surface: 104.355  Volume: 317.875
  Hydrophobic surface: 435.667  Hydrophilic surface: 179.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03891802
PUBCHEM-ZINC06891051