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PUBCHEM-ZINC05528084

 MMsINC code: MMs03298614
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1609 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: 0.0515969  Sterimol/B1: 2.03512  Sterimol/B2: 3.37431  Sterimol/B3: 5.33647
  Sterimol/B4: 5.67377  Sterimol/L: 18.6153 
 
 Surface and Volume Properties
  Accessible surface: 594.231  Positive charged surface: 383.531  Negative charged surface: 199.033  Volume: 327.5
  Hydrophobic surface: 512.453  Hydrophilic surface: 81.778
 
 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


MMs03298615
PUBCHEM-ZINC05528084