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PUBCHEM-ZINC05460429

 MMsINC code: MMs03276381
Type: Neutral
Formula: C20H31NO2
SMILES:   O(C(=O)c1ccccc1)CCCN1CCCCC1C(CC)CC
InChI:   InChI=1/C20H31NO2/c1-3-17(4-2)19-13-8-9-14-21(19)15-10-16-23-20(22)18-11-6-5-7-12-18/h5-7,11-12,17,19H,3-4,8-10,13-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.473 g/mol  logS: -4.38161  SlogP: 4.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646377  Sterimol/B1: 2.03836  Sterimol/B2: 3.25267  Sterimol/B3: 4.59887
  Sterimol/B4: 8.78451  Sterimol/L: 17.5904 
 
 Surface and Volume Properties
  Accessible surface: 612.587  Positive charged surface: 429.091  Negative charged surface: 183.496  Volume: 344.625
  Hydrophobic surface: 537.842  Hydrophilic surface: 74.745
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03276382
PUBCHEM-ZINC05460429