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NCID-ZINC05341005

 MMsINC code: MMs02453400
Type: Neutral
Formula: C20H21NO5
SMILES:   O1C2C34CCN(C(Cc5c3c1c(OC)cc5)C4(OC(=O)C)C=CC2=O)C
InChI:   InChI=1/C20H21NO5/c1-11(22)26-20-7-6-13(23)18-19(20)8-9-21(2)15(20)10-12-4-5-14(24-3)17(25-18)16(12)19/h4-7,15,18H,8-10H2,1-3H3/t15-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -3.25254  SlogP: 1.39497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171252  Sterimol/B1: 3.18012  Sterimol/B2: 4.79126  Sterimol/B3: 5.24675
  Sterimol/B4: 5.5895  Sterimol/L: 15.3548 
 
 Surface and Volume Properties
  Accessible surface: 538.547  Positive charged surface: 379.412  Negative charged surface: 159.135  Volume: 322.5
  Hydrophobic surface: 445.413  Hydrophilic surface: 93.134
 
 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.