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COMGENEX-ZINC06765285

 MMsINC code: MMs01200754
Type: Neutral
Formula: C24H35NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccccc1C)(CC2OCC=C)C(=O)NC(C)C
InChI:   InChI=1/C24H35NO5/c1-7-12-27-19-13-24(22(26)25-16(2)3,14-20-21(19)30-23(5,6)29-20)28-15-18-11-9-8-10-17(18)4/h7-11,16,19-21H,1,12-15H2,2-6H3,(H,25,26)/t19-,20+,21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.546 g/mol  logS: -5.13774  SlogP: 3.92652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270785  Sterimol/B1: 4.07991  Sterimol/B2: 4.80806  Sterimol/B3: 6.62612
  Sterimol/B4: 8.05186  Sterimol/L: 15.4765 
 
 Surface and Volume Properties
  Accessible surface: 711.645  Positive charged surface: 460.304  Negative charged surface: 251.341  Volume: 423.125
  Hydrophobic surface: 541.776  Hydrophilic surface: 169.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.