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NCID-ZINC04962576

 MMsINC code: MMs02419280
Type: Neutral
Formula: C25H29NO6
SMILES:   O(C)C1=CC2=C(C=C(CC=C)C1=O)c1c(cc(OC)c(OC)c1OC)CCC2NC(=O)C
InChI:   InChI=1/C25H29NO6/c1-7-8-16-11-18-17(13-20(29-3)23(16)28)19(26-14(2)27)10-9-15-12-21(30-4)24(31-5)25(32-6)22(15)18/h7,11-13,19H,1,8-10H2,2-6H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.508 g/mol  logS: -5.19303  SlogP: 3.53237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251696  Sterimol/B1: 2.30625  Sterimol/B2: 2.33326  Sterimol/B3: 6.97842
  Sterimol/B4: 10.8916  Sterimol/L: 15.6363 
 
 Surface and Volume Properties
  Accessible surface: 679.599  Positive charged surface: 513.784  Negative charged surface: 165.815  Volume: 421.875
  Hydrophobic surface: 543.365  Hydrophilic surface: 136.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.