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IFLAB-ZINC04353841

 MMsINC code: MMs02045784
Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2c(C=C(c3cc(OC)c(OC)cc3)C1=O)ccc(O)c2CN1CCCCC1C
InChI:   InChI=1/C24H27NO5/c1-15-6-4-5-11-25(15)14-19-20(26)9-7-17-12-18(24(27)30-23(17)19)16-8-10-21(28-2)22(13-16)29-3/h7-10,12-13,15,26H,4-6,11,14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.24011  SlogP: 4.5098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934904  Sterimol/B1: 2.14587  Sterimol/B2: 3.77479  Sterimol/B3: 6.56045
  Sterimol/B4: 7.43413  Sterimol/L: 18.6506 
 
 Surface and Volume Properties
  Accessible surface: 680.883  Positive charged surface: 508.289  Negative charged surface: 172.594  Volume: 393.125
  Hydrophobic surface: 565.073  Hydrophilic surface: 115.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02045785
IFLAB-ZINC04353841