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COMGENEX-ZINC06765569

 MMsINC code: MMs01201086
Type: Neutral
Formula: C24H33NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccccc1C)(CC2OCC=C)C(=O)NC1CC1
InChI:   InChI=1/C24H33NO5/c1-5-12-27-19-13-24(22(26)25-18-10-11-18,14-20-21(19)30-23(3,4)29-20)28-15-17-9-7-6-8-16(17)2/h5-9,18-21H,1,10-15H2,2-4H3,(H,25,26)/t19-,20+,21-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=147.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.53 g/mol  logS: -5.0357  SlogP: 3.68052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242246  Sterimol/B1: 3.44404  Sterimol/B2: 5.01319  Sterimol/B3: 6.58392
  Sterimol/B4: 7.95608  Sterimol/L: 15.5374 
 
 Surface and Volume Properties
  Accessible surface: 715.138  Positive charged surface: 458.788  Negative charged surface: 256.351  Volume: 416.75
  Hydrophobic surface: 540.673  Hydrophilic surface: 174.465
 
 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.