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PUBCHEM-ZINC05599908

 MMsINC code: MMs03320024
Type: Neutral
Formula: C18H25NO2
SMILES:   O(C)c1ccc2c(C34C(C(N(CC3)C)C2)CCCC4)c1O
InChI:   InChI=1/C18H25NO2/c1-19-10-9-18-8-4-3-5-13(18)14(19)11-12-6-7-15(21-2)17(20)16(12)18/h6-7,13-14,20H,3-5,8-11H2,1-2H3/t13-,14+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -3.26243  SlogP: 3.08897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314344  Sterimol/B1: 2.00982  Sterimol/B2: 3.94193  Sterimol/B3: 4.18649
  Sterimol/B4: 8.28664  Sterimol/L: 12.7962 
 
 Surface and Volume Properties
  Accessible surface: 474.69  Positive charged surface: 398.594  Negative charged surface: 76.0955  Volume: 286.875
  Hydrophobic surface: 438.619  Hydrophilic surface: 36.071
 
 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


MMs03320025
PUBCHEM-ZINC05599908