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PUBCHEM-ZINC01998654

 MMsINC code: MMs02841056
Type: Neutral
Formula: C18H31NO
SMILES:   OC(C(N(CCCC)CCCC)CC)c1ccccc1
InChI:   InChI=1/C18H31NO/c1-4-7-14-19(15-8-5-2)17(6-3)18(20)16-12-10-9-11-13-16/h9-13,17-18,20H,4-8,14-15H2,1-3H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.452 g/mol  logS: -3.67117  SlogP: 4.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459081  Sterimol/B1: 2.25798  Sterimol/B2: 4.55423  Sterimol/B3: 5.76047
  Sterimol/B4: 7.12462  Sterimol/L: 13.2222 
 
 Surface and Volume Properties
  Accessible surface: 551.137  Positive charged surface: 385.203  Negative charged surface: 165.934  Volume: 318.25
  Hydrophobic surface: 463.208  Hydrophilic surface: 87.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02841057
PUBCHEM-ZINC01998654