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PUBCHEM-ZINC06499825

 MMsINC code: MMs03769265
Type: Neutral
Formula: C15H20NO5-
SMILES:   O1C2C(OC(OC)C([NH-])C2O)COC1(C)c1ccccc1
InChI:   InChI=1/C15H20NO5/c1-15(9-6-4-3-5-7-9)19-8-10-13(21-15)12(17)11(16)14(18-2)20-10/h3-7,10-14,16-17H,8H2,1-2H3/q-1/t10-,11-,12+,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.327 g/mol  logS: -2.00379  SlogP: 0.9699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177201  Sterimol/B1: 2.22665  Sterimol/B2: 2.89744  Sterimol/B3: 5.5687
  Sterimol/B4: 6.31212  Sterimol/L: 14.3283 
 
 Surface and Volume Properties
  Accessible surface: 504.423  Positive charged surface: 361.576  Negative charged surface: 142.847  Volume: 278.125
  Hydrophobic surface: 393.8  Hydrophilic surface: 110.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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


MMs03769266
PUBCHEM-ZINC06499825