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PUBCHEM-ZINC01997753

 MMsINC code: MMs02840343
Type: Neutral
Formula: C18H27NO3
SMILES:   Oc1ccccc1C(OCCCN1C(CC(CC1C)C)C)=O
InChI:   InChI=1/C18H27NO3/c1-13-11-14(2)19(15(3)12-13)9-6-10-22-18(21)16-7-4-5-8-17(16)20/h4-5,7-8,13-15,20H,6,9-12H2,1-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.42811  SlogP: 3.448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543323  Sterimol/B1: 2.84577  Sterimol/B2: 3.30698  Sterimol/B3: 4.60585
  Sterimol/B4: 6.13817  Sterimol/L: 18.3501 
 
 Surface and Volume Properties
  Accessible surface: 594.934  Positive charged surface: 416.99  Negative charged surface: 177.944  Volume: 318.875
  Hydrophobic surface: 461.761  Hydrophilic surface: 133.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02840344
PUBCHEM-ZINC01997753