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ENAMINE-ZINC04318144

 MMsINC code: MMs01538321
Type: Neutral
Formula: C26H31NO4
SMILES:   O(C(=O)CCCN1C(=O)c2c3c(cccc3ccc2)C1=O)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C26H31NO4/c1-16(2)19-13-12-17(3)15-22(19)31-23(28)11-6-14-27-25(29)20-9-4-7-18-8-5-10-21(24(18)20)26(27)30/h4-5,7-10,16-17,19,22H,6,11-15H2,1-3H3/t17-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -7.52304  SlogP: 5.22  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640664  Sterimol/B1: 2.18794  Sterimol/B2: 2.82768  Sterimol/B3: 6.27223
  Sterimol/B4: 7.28052  Sterimol/L: 18.8922 
 
 Surface and Volume Properties
  Accessible surface: 708.724  Positive charged surface: 452.77  Negative charged surface: 245.14  Volume: 418.875
  Hydrophobic surface: 574.155  Hydrophilic surface: 134.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.