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NCID-ZINC02022508

 MMsINC code: MMs02377822
Type: Neutral
Formula: C18H21NO5
SMILES:   O1Cc2c(C34C(N(CC13O)C)CC(OC)C=C4)cc1OCOc1c2
InChI:   InChI=1/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.28839  SlogP: 1.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188353  Sterimol/B1: 2.23242  Sterimol/B2: 2.80526  Sterimol/B3: 5.94642
  Sterimol/B4: 7.74766  Sterimol/L: 13.1589 
 
 Surface and Volume Properties
  Accessible surface: 520.414  Positive charged surface: 426.166  Negative charged surface: 94.2478  Volume: 304.25
  Hydrophobic surface: 397.767  Hydrophilic surface: 122.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.