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IBS-ZINC04907672

 MMsINC code: MMs01907323
Type: Neutral
Formula: C28H31NO3
SMILES:   O(C)c1ccc(cc1)C(OC(=O)c1ccccc1)C(CN1CCCCC1)c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-31-25-17-15-23(16-18-25)27(32-28(30)24-13-7-3-8-14-24)26(22-11-5-2-6-12-22)21-29-19-9-4-10-20-29/h2-3,5-8,11-18,26-27H,4,9-10,19-21H2,1H3/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -5.94086  SlogP: 5.9585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164361  Sterimol/B1: 2.56572  Sterimol/B2: 3.61135  Sterimol/B3: 4.9182
  Sterimol/B4: 13.6735  Sterimol/L: 16.9789 
 
 Surface and Volume Properties
  Accessible surface: 737.234  Positive charged surface: 504.057  Negative charged surface: 233.178  Volume: 441.875
  Hydrophobic surface: 704.14  Hydrophilic surface: 33.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01907324
IBS-ZINC04907672