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PUBCHEM-ZINC05513645

 MMsINC code: MMs03293446
Type: Neutral
Formula: C21H35NO3
SMILES:   O(C(=O)c1ccc(cc1)COCCCN(CCCC)CCCC)CC
InChI:   InChI=1/C21H35NO3/c1-4-7-14-22(15-8-5-2)16-9-17-24-18-19-10-12-20(13-11-19)21(23)25-6-3/h10-13H,4-9,14-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -4.39808  SlogP: 4.9386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650185  Sterimol/B1: 2.15537  Sterimol/B2: 3.19622  Sterimol/B3: 5.93465
  Sterimol/B4: 10.887  Sterimol/L: 20.9073 
 
 Surface and Volume Properties
  Accessible surface: 755.617  Positive charged surface: 567.113  Negative charged surface: 188.504  Volume: 385.25
  Hydrophobic surface: 637.247  Hydrophilic surface: 118.37
 
 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: 0
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Ions/Tautomers related molecules


MMs03293447
PUBCHEM-ZINC05513645