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IBS-ZINC02099897

 MMsINC code: MMs01784722
Type: Neutral
Formula: C24H33NO5
SMILES:   O1CC2(COC(=O)NCCCC)C(C(C1c1cc3OCOc3cc1)C(=CC2C)C)C
InChI:   InChI=1/C24H33NO5/c1-5-6-9-25-23(26)28-13-24-12-27-22(21(17(24)4)15(2)10-16(24)3)18-7-8-19-20(11-18)30-14-29-19/h7-8,10-11,16-17,21-22H,5-6,9,12-14H2,1-4H3,(H,25,26)/t16-,17+,21+,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.53 g/mol  logS: -4.70517  SlogP: 4.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611278  Sterimol/B1: 3.1159  Sterimol/B2: 4.21931  Sterimol/B3: 5.81777
  Sterimol/B4: 7.31981  Sterimol/L: 18.958 
 
 Surface and Volume Properties
  Accessible surface: 681.202  Positive charged surface: 493.312  Negative charged surface: 187.89  Volume: 405.125
  Hydrophobic surface: 503.511  Hydrophilic surface: 177.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.