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NCID-ZINC04962058

 MMsINC code: MMs02418717
Type: Neutral
Formula: C20H29NO3
SMILES:   OC1(CCCCC1)C(C(OCC1N(CCC1)C)=O)c1ccccc1
InChI:   InChI=1/C20H29NO3/c1-21-14-8-11-17(21)15-24-19(22)18(16-9-4-2-5-10-16)20(23)12-6-3-7-13-20/h2,4-5,9-10,17-18,23H,3,6-8,11-15H2,1H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.42151  SlogP: 3.1028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805539  Sterimol/B1: 2.93956  Sterimol/B2: 4.75381  Sterimol/B3: 5.27989
  Sterimol/B4: 6.14139  Sterimol/L: 15.9123 
 
 Surface and Volume Properties
  Accessible surface: 586.749  Positive charged surface: 458.267  Negative charged surface: 128.483  Volume: 341.25
  Hydrophobic surface: 550.661  Hydrophilic surface: 36.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02418718
NCID-ZINC04962058