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PUBCHEM-ZINC06476191

 MMsINC code: MMs03755930
Type: Neutral
Formula: C18H21NO5
SMILES:   O1C2C(OC13Cc1c(C3)cccc1)C=C(CC2O)C(=O)NCCO
InChI:   InChI=1/C18H21NO5/c20-6-5-19-17(22)13-7-14(21)16-15(8-13)23-18(24-16)9-11-3-1-2-4-12(11)10-18/h1-4,8,14-16,20-21H,5-7,9-10H2,(H,19,22)/t14-,15+,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.40752  SlogP: 0.06494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544015  Sterimol/B1: 3.3087  Sterimol/B2: 4.15792  Sterimol/B3: 4.3403
  Sterimol/B4: 4.55975  Sterimol/L: 18.7498 
 
 Surface and Volume Properties
  Accessible surface: 593.302  Positive charged surface: 401.641  Negative charged surface: 191.661  Volume: 307
  Hydrophobic surface: 420.609  Hydrophilic surface: 172.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.