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PUBCHEM-ZINC03652791

 MMsINC code: MMs03034611
Type: Neutral
Formula: C18H29NO2
SMILES:   Oc1cc(ccc1)C(O)CNC(CCC1CCCCC1)C
InChI:   InChI=1/C18H29NO2/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(20)12-16/h5,8-9,12,14-15,18-21H,2-4,6-7,10-11,13H2,1H3/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -4.40636  SlogP: 3.8597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626965  Sterimol/B1: 1.97222  Sterimol/B2: 2.50029  Sterimol/B3: 4.71944
  Sterimol/B4: 8.53247  Sterimol/L: 17.2733 
 
 Surface and Volume Properties
  Accessible surface: 587.297  Positive charged surface: 422.199  Negative charged surface: 165.098  Volume: 315.125
  Hydrophobic surface: 470.815  Hydrophilic surface: 116.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03034612
PUBCHEM-ZINC03652791