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CHEMBRIDGE-ZINC04868497

 MMsINC code: MMs00806469
Type: Neutral
Formula: C18H27NO3
SMILES:   O1C(CN(CC1C)CCCCOc1ccccc1C(=O)C)C
InChI:   InChI=1/C18H27NO3/c1-14-12-19(13-15(2)22-14)10-6-7-11-21-18-9-5-4-8-17(18)16(3)20/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.99486  SlogP: 3.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033374  Sterimol/B1: 2.58834  Sterimol/B2: 2.9034  Sterimol/B3: 4.3422
  Sterimol/B4: 6.55469  Sterimol/L: 18.2521 
 
 Surface and Volume Properties
  Accessible surface: 616.797  Positive charged surface: 445.087  Negative charged surface: 171.71  Volume: 320.875
  Hydrophobic surface: 525.866  Hydrophilic surface: 90.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00806470
CHEMBRIDGE-ZINC04868497