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PUBCHEM-ZINC06499820

 MMsINC code: MMs03769262
Type: Ionized
Formula: C15H22NO5+
SMILES:   O1C2C(OC(OC)C([NH3+])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/p+1/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)=74.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.343 g/mol  logS: -1.95501  SlogP: -0.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112245  Sterimol/B1: 2.00374  Sterimol/B2: 4.37692  Sterimol/B3: 4.6286
  Sterimol/B4: 5.37232  Sterimol/L: 15.7716 
 
 Surface and Volume Properties
  Accessible surface: 526.12  Positive charged surface: 401.185  Negative charged surface: 124.934  Volume: 282.125
  Hydrophobic surface: 410.82  Hydrophilic surface: 115.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03769261
PUBCHEM-ZINC06499820