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SPECS-ZINC04656453

 MMsINC code: MMs03941517
Type: Neutral
Formula: C16H21NO7
SMILES:   O1C2C(OC(OC2)c2ccc(OC)cc2)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C16H21NO7/c1-8(18)17-12-13(19)14-11(23-15(12)20)7-22-16(24-14)9-3-5-10(21-2)6-4-9/h3-6,11-16,19-20H,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.344 g/mol  logS: -1.67073  SlogP: -0.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442934  Sterimol/B1: 2.28242  Sterimol/B2: 3.02628  Sterimol/B3: 4.0463
  Sterimol/B4: 7.16192  Sterimol/L: 18.2493 
 
 Surface and Volume Properties
  Accessible surface: 583.38  Positive charged surface: 409.887  Negative charged surface: 173.493  Volume: 303.875
  Hydrophobic surface: 425.829  Hydrophilic surface: 157.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: no related molecules available.