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CHEMBRIDGE-ZINC04841426

 MMsINC code: MMs00798617
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CCCCN1CC(CCC1)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C18H27NO2/c1-15-7-6-11-19(14-15)10-3-4-12-21-18-9-5-8-17(13-18)16(2)20/h5,8-9,13,15H,3-4,6-7,10-12,14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.00488  SlogP: 3.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202567  Sterimol/B1: 2.48638  Sterimol/B2: 2.87951  Sterimol/B3: 3.89093
  Sterimol/B4: 5.29433  Sterimol/L: 20.5287 
 
 Surface and Volume Properties
  Accessible surface: 599.664  Positive charged surface: 435.768  Negative charged surface: 163.895  Volume: 311.375
  Hydrophobic surface: 529.281  Hydrophilic surface: 70.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00798618
CHEMBRIDGE-ZINC04841426