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CHEMBRIDGE-ZINC04870285

 MMsINC code: MMs00807626
Type: Neutral
Formula: C18H27NO3
SMILES:   O(CCOCCN1CC(CCC1)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H27NO3/c1-15-4-3-9-19(14-15)10-11-21-12-13-22-18-7-5-17(6-8-18)16(2)20/h5-8,15H,3-4,9-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.74398  SlogP: 3.0165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976514  Sterimol/B1: 2.32596  Sterimol/B2: 3.34223  Sterimol/B3: 6.07943
  Sterimol/B4: 6.09061  Sterimol/L: 17.7927 
 
 Surface and Volume Properties
  Accessible surface: 623.873  Positive charged surface: 463.435  Negative charged surface: 160.437  Volume: 319.625
  Hydrophobic surface: 554.409  Hydrophilic surface: 69.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00807627
CHEMBRIDGE-ZINC04870285