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NCID-ZINC01719402

 MMsINC code: MMs02344550
Type: Neutral
Formula: C28H31NO3
SMILES:   O1CC(C(c2c1cc(OC)cc2)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChI:   InChI=1/C28H31NO3/c1-30-24-13-14-25-27(19-24)32-20-26(21-7-3-2-4-8-21)28(25)22-9-11-23(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,26,28H,5-6,15-18,20H2,1H3/t26-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -5.51655  SlogP: 5.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889745  Sterimol/B1: 2.47687  Sterimol/B2: 3.74058  Sterimol/B3: 4.18965
  Sterimol/B4: 13.8824  Sterimol/L: 16.9023 
 
 Surface and Volume Properties
  Accessible surface: 742.642  Positive charged surface: 552.322  Negative charged surface: 190.32  Volume: 437.25
  Hydrophobic surface: 717.532  Hydrophilic surface: 25.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs02344551
NCID-ZINC01719402