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PUBCHEM-ZINC05847950

 MMsINC code: MMs03414894
Type: Neutral
Formula: C18H29NO
SMILES:   O(CCN(CC)CC)C1CCCCC1c1ccccc1
InChI:   InChI=1/C18H29NO/c1-3-19(4-2)14-15-20-18-13-9-8-12-17(18)16-10-6-5-7-11-16/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.25879  SlogP: 4.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205891  Sterimol/B1: 2.39606  Sterimol/B2: 4.31368  Sterimol/B3: 5.58656
  Sterimol/B4: 6.74964  Sterimol/L: 14.1338 
 
 Surface and Volume Properties
  Accessible surface: 530.234  Positive charged surface: 389.8  Negative charged surface: 140.434  Volume: 313.625
  Hydrophobic surface: 488.305  Hydrophilic surface: 41.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03414895
PUBCHEM-ZINC05847950