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AURORAFEINCHEMIE-ZINC04073371

 MMsINC code: MMs00466353
Type: Neutral
Formula: C24H33NO5
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CN(CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C24H33NO5/c1-23-8-3-9-24(14-29-24)21(23)10-17-18(22(28)30-20(17)11-23)12-25(2)13-19(27)15-4-6-16(26)7-5-15/h4-7,17-21,26-27H,3,8-14H2,1-2H3/t17-,18-,19+,20-,21-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.53 g/mol  logS: -3.661  SlogP: 2.9799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116313  Sterimol/B1: 3.61941  Sterimol/B2: 4.24165  Sterimol/B3: 5.46429
  Sterimol/B4: 6.55006  Sterimol/L: 18.6537 
 
 Surface and Volume Properties
  Accessible surface: 661.623  Positive charged surface: 447.59  Negative charged surface: 214.033  Volume: 401.875
  Hydrophobic surface: 502.09  Hydrophilic surface: 159.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs00466354
AURORAFEINCHEMIE-ZINC04073371