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IBS-ZINC02108720

 MMsINC code: MMs01787043
Type: Neutral
Formula: C24H33NO4
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN(CC(O)c2ccc(O)cc2)C)C1=O
InChI:   InChI=1/C24H33NO4/c1-15-5-4-10-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-6-8-17(26)9-7-16/h6-9,18-19,21-22,26-27H,4-5,10-14H2,1-3H3/t18-,19+,21-,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.531 g/mol  logS: -3.80635  SlogP: 3.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17688  Sterimol/B1: 2.21355  Sterimol/B2: 4.56317  Sterimol/B3: 5.62309
  Sterimol/B4: 7.00138  Sterimol/L: 15.8261 
 
 Surface and Volume Properties
  Accessible surface: 610.929  Positive charged surface: 415.95  Negative charged surface: 194.98  Volume: 395
  Hydrophobic surface: 451.75  Hydrophilic surface: 159.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01787044
IBS-ZINC02108720