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NCID-ZINC05845664

 MMsINC code: MMs02506603
Type: Neutral
Formula: C18H19NO5
SMILES:   O1C2C3(C(N(C2)C)CC(OC)C=C3)c2c(cc3OCOc3c2)C1=O
InChI:   InChI=1/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.352 g/mol  logS: -2.7005  SlogP: 1.481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176547  Sterimol/B1: 2.49352  Sterimol/B2: 3.93827  Sterimol/B3: 5.14157
  Sterimol/B4: 7.11646  Sterimol/L: 12.9124 
 
 Surface and Volume Properties
  Accessible surface: 510.874  Positive charged surface: 382.48  Negative charged surface: 128.394  Volume: 296.875
  Hydrophobic surface: 373.691  Hydrophilic surface: 137.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.