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PUBCHEM-ZINC05512597

 MMsINC code: MMs03292778
Type: Neutral
Formula: C21H33NO2
SMILES:   O(C(=O)c1ccccc1)CCCN1CCCCC1CCCCCC
InChI:   InChI=1/C21H33NO2/c1-2-3-4-8-14-20-15-9-10-16-22(20)17-11-18-24-21(23)19-12-6-5-7-13-19/h5-7,12-13,20H,2-4,8-11,14-18H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -5.21028  SlogP: 5.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309971  Sterimol/B1: 2.50011  Sterimol/B2: 3.26441  Sterimol/B3: 3.35705
  Sterimol/B4: 9.89391  Sterimol/L: 20.9762 
 
 Surface and Volume Properties
  Accessible surface: 692.659  Positive charged surface: 508.077  Negative charged surface: 184.582  Volume: 366.5
  Hydrophobic surface: 630.096  Hydrophilic surface: 62.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03292779
PUBCHEM-ZINC05512597