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ENAMINE-ZINC05861335

 MMsINC code: MMs01643106
Type: Neutral
Formula: C24H33NO4
SMILES:   O(C(=O)COC(=O)CCCc1c2c([nH]c1)cccc2)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C24H33NO4/c1-16(2)19-12-11-17(3)13-22(19)29-24(27)15-28-23(26)10-6-7-18-14-25-21-9-5-4-8-20(18)21/h4-5,8-9,14,16-17,19,22,25H,6-7,10-13,15H2,1-3H3/t17-,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -5.82841  SlogP: 5.03777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.042542  Sterimol/B1: 2.36756  Sterimol/B2: 2.48023  Sterimol/B3: 4.8329
  Sterimol/B4: 7.66874  Sterimol/L: 20.3013 
 
 Surface and Volume Properties
  Accessible surface: 723.738  Positive charged surface: 489.294  Negative charged surface: 229.941  Volume: 407.625
  Hydrophobic surface: 564.606  Hydrophilic surface: 159.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.