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NCID-ZINC01730543

 MMsINC code: MMs02353425
Type: Neutral
Formula: C20H29NO3
SMILES:   O1CCCC(C(OCCN(C(C)C)C(C)C)=O)=C1c1ccccc1
InChI:   InChI=1/C20H29NO3/c1-15(2)21(16(3)4)12-14-24-20(22)18-11-8-13-23-19(18)17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.80769  SlogP: 3.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103592  Sterimol/B1: 2.94581  Sterimol/B2: 4.78176  Sterimol/B3: 5.63907
  Sterimol/B4: 6.04012  Sterimol/L: 15.0243 
 
 Surface and Volume Properties
  Accessible surface: 603.236  Positive charged surface: 433.772  Negative charged surface: 169.464  Volume: 343.625
  Hydrophobic surface: 519.219  Hydrophilic surface: 84.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02353426
NCID-ZINC01730543