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NCID-ZINC04990427

 MMsINC code: MMs02424539
Type: Neutral
Formula: C20H17NO6
SMILES:   O1c2c3c(C4C(N(C)C3=O)c3c(CC4O)cc4OCOc4c3)ccc2OC1
InChI:   InChI=1/C20H17NO6/c1-21-18-11-6-15-14(25-7-26-15)5-9(11)4-12(22)16(18)10-2-3-13-19(27-8-24-13)17(10)20(21)23/h2-3,5-6,12,16,18,22H,4,7-8H2,1H3/t12-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -3.14288  SlogP: 2.06697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795505  Sterimol/B1: 2.13561  Sterimol/B2: 3.1565  Sterimol/B3: 4.18908
  Sterimol/B4: 6.72128  Sterimol/L: 16.6723 
 
 Surface and Volume Properties
  Accessible surface: 537.694  Positive charged surface: 393.716  Negative charged surface: 143.978  Volume: 315.875
  Hydrophobic surface: 375.278  Hydrophilic surface: 162.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.