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PUBCHEM-ZINC05141366

 MMsINC code: MMs03213018
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1C(n2cc(c3c2cccc3OC)CC#N)C(O)C(O)CC1C(OC)=O
InChI:   InChI=1/C18H20N2O6/c1-24-13-5-3-4-11-15(13)10(6-7-19)9-20(11)17-16(22)12(21)8-14(26-17)18(23)25-2/h3-5,9,12,14,16-17,21-22H,6,8H2,1-2H3/t12-,14-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -2.40864  SlogP: 0.993754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143413  Sterimol/B1: 2.86031  Sterimol/B2: 4.01569  Sterimol/B3: 4.80614
  Sterimol/B4: 6.95499  Sterimol/L: 13.8557 
 
 Surface and Volume Properties
  Accessible surface: 591.884  Positive charged surface: 420.285  Negative charged surface: 168.04  Volume: 328.625
  Hydrophobic surface: 375.134  Hydrophilic surface: 216.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.