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IBS-ZINC05164763

 MMsINC code: MMs01927082
Type: Neutral
Formula: C24H25NO6
SMILES:   O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1c(CN1CC(CCC1)C)c(O)cc2
InChI:   InChI=1/C24H25NO6/c1-15-4-3-11-25(12-15)13-19-20(26)10-9-18-22(27)21(14-30-23(18)19)31-17-7-5-16(6-8-17)24(28)29-2/h5-10,14-15,26H,3-4,11-13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.14768  SlogP: 4.1726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869455  Sterimol/B1: 2.48155  Sterimol/B2: 2.80553  Sterimol/B3: 5.48829
  Sterimol/B4: 8.71738  Sterimol/L: 17.798 
 
 Surface and Volume Properties
  Accessible surface: 688.921  Positive charged surface: 481.738  Negative charged surface: 207.183  Volume: 398
  Hydrophobic surface: 537.742  Hydrophilic surface: 151.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01927083
IBS-ZINC05164763