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PUBCHEM-ZINC05601022

 MMsINC code: MMs03320545
Type: Neutral
Formula: C15H23NO
SMILES:   OC1(CC(N(CC1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C15H23NO/c1-11-5-7-14(8-6-11)15(17)9-13(3)16(4)10-12(15)2/h5-8,12-13,17H,9-10H2,1-4H3/t12-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.60907  SlogP: 2.85422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114607  Sterimol/B1: 2.98923  Sterimol/B2: 4.0234  Sterimol/B3: 4.19191
  Sterimol/B4: 4.56508  Sterimol/L: 13.7713 
 
 Surface and Volume Properties
  Accessible surface: 454.142  Positive charged surface: 330.454  Negative charged surface: 123.688  Volume: 254.5
  Hydrophobic surface: 402.738  Hydrophilic surface: 51.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03320546
PUBCHEM-ZINC05601022