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PUBCHEM-ZINC06491129

 MMsINC code: MMs03764766
Type: Neutral
Formula: C15H21NO5
SMILES:   O1C2C(OC(OC)C(N)C2O)COC1(C)c1ccccc1
InChI:   InChI=1/C15H21NO5/c1-15(9-6-4-3-5-7-9)19-8-10-13(21-15)12(17)11(16)14(18-2)20-10/h3-7,10-14,17H,8,16H2,1-2H3/t10-,11+,12-,13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.335 g/mol  logS: -1.9794  SlogP: 0.6457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299364  Sterimol/B1: 2.45629  Sterimol/B2: 4.33072  Sterimol/B3: 4.85157
  Sterimol/B4: 7.18896  Sterimol/L: 12.5709 
 
 Surface and Volume Properties
  Accessible surface: 506.329  Positive charged surface: 377.51  Negative charged surface: 128.819  Volume: 277.5
  Hydrophobic surface: 383.881  Hydrophilic surface: 122.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03764767
PUBCHEM-ZINC06491129