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PUBCHEM-ZINC05966825

MMsINC code: MMs03466615

Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)c1c2-c3c(cc(OC)c(OC)c3)C(O)C3N(CCc(cc1OC)c23)C
InChI:   InChI=1/C21H25NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,19-20,23H,6-7H2,1-5H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=167.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -3.98796  SlogP: 3.15497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795712  Sterimol/B1: 2.1947  Sterimol/B2: 3.43524  Sterimol/B3: 3.67798
  Sterimol/B4: 10.2004  Sterimol/L: 14.3654 
 
 Surface and Volume Properties
  Accessible surface: 600.139  Positive charged surface: 518.641  Negative charged surface: 75.4158  Volume: 352.125
  Hydrophobic surface: 532.994  Hydrophilic surface: 67.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03466616
PUBCHEM-ZINC05966825