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PUBCHEM-ZINC05973456

 MMsINC code: MMs03469021
Type: Neutral
Formula: C27H41NO2
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1CN(CCCC)CCCC)C
InChI:   InChI=1/C27H41NO2/c1-4-6-14-28(15-7-5-2)18-20-16-23-19(17-25(20)29)8-9-22-21(23)12-13-27(3)24(22)10-11-26(27)30/h16-17,21-22,24,29H,4-15,18H2,1-3H3/t21-,22-,24+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.63 g/mol  logS: -6.07243  SlogP: 6.48597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800202  Sterimol/B1: 4.02909  Sterimol/B2: 4.33221  Sterimol/B3: 5.10157
  Sterimol/B4: 7.74508  Sterimol/L: 19.2629 
 
 Surface and Volume Properties
  Accessible surface: 709.342  Positive charged surface: 521.416  Negative charged surface: 187.927  Volume: 438.375
  Hydrophobic surface: 566.384  Hydrophilic surface: 142.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03469022
PUBCHEM-ZINC05973456