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PUBCHEM-ZINC05528054

 MMsINC code: MMs03298595
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H27NO2/c1-15-6-5-7-16(2)21(15)13-19(22)14-23-20-11-10-17-8-3-4-9-18(17)12-20/h3-4,8-12,15-16,19,22H,5-7,13-14H2,1-2H3/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.41706  SlogP: 3.8424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756782  Sterimol/B1: 2.32174  Sterimol/B2: 2.56321  Sterimol/B3: 5.53944
  Sterimol/B4: 6.18366  Sterimol/L: 18.1357 
 
 Surface and Volume Properties
  Accessible surface: 584.643  Positive charged surface: 384.852  Negative charged surface: 189.37  Volume: 328
  Hydrophobic surface: 515.256  Hydrophilic surface: 69.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03298596
PUBCHEM-ZINC05528054