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ENAMINE-ZINC02647022

 MMsINC code: MMs01272854
Type: Neutral
Formula: C18H31NO2
SMILES:   O(CC(O)CNCC(CCCC)CC)c1ccc(cc1)C
InChI:   InChI=1/C18H31NO2/c1-4-6-7-16(5-2)12-19-13-17(20)14-21-18-10-8-15(3)9-11-18/h8-11,16-17,19-20H,4-7,12-14H2,1-3H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -4.26521  SlogP: 3.54072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225546  Sterimol/B1: 3.24444  Sterimol/B2: 3.26555  Sterimol/B3: 3.80198
  Sterimol/B4: 5.24106  Sterimol/L: 21.9399 
 
 Surface and Volume Properties
  Accessible surface: 633.891  Positive charged surface: 461.407  Negative charged surface: 172.485  Volume: 328.625
  Hydrophobic surface: 539.373  Hydrophilic surface: 94.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01272855
ENAMINE-ZINC02647022