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COMGENEX-ZINC06771060

 MMsINC code: MMs01204033
Type: Neutral
Formula: C23H33NO6
SMILES:   O1CCCC1CNC(=O)C1(OCc2ccccc2C)CC(OCC=C)C(O)C(O)C1
InChI:   InChI=1/C23H33NO6/c1-3-10-29-20-13-23(12-19(25)21(20)26,22(27)24-14-18-9-6-11-28-18)30-15-17-8-5-4-7-16(17)2/h3-5,7-8,18-21,25-26H,1,6,9-15H2,2H3,(H,24,27)/t18-,19+,20-,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.518 g/mol  logS: -3.62876  SlogP: 1.89882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184373  Sterimol/B1: 2.61333  Sterimol/B2: 3.16768  Sterimol/B3: 6.81154
  Sterimol/B4: 9.63157  Sterimol/L: 16.4472 
 
 Surface and Volume Properties
  Accessible surface: 736.451  Positive charged surface: 514.643  Negative charged surface: 221.808  Volume: 411.5
  Hydrophobic surface: 566.323  Hydrophilic surface: 170.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.