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PUBCHEM-ZINC06476184

 MMsINC code: MMs03755924
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.2704 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: 0.112725  Sterimol/B1: 2.50449  Sterimol/B2: 4.14272  Sterimol/B3: 4.41361
  Sterimol/B4: 7.58312  Sterimol/L: 16.369 
 
 Surface and Volume Properties
  Accessible surface: 584.159  Positive charged surface: 402.955  Negative charged surface: 181.204  Volume: 308.125
  Hydrophobic surface: 421.815  Hydrophilic surface: 162.344
 
 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.