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CHEMBRIDGE-ZINC02839088

 MMsINC code: MMs00723867
Type: Neutral
Formula: C15H19NO2
SMILES:   O(CCNC(CO)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H19NO2/c1-12(11-17)16-9-10-18-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,16-17H,9-11H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -3.20475  SlogP: 2.189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517433  Sterimol/B1: 3.33326  Sterimol/B2: 3.55568  Sterimol/B3: 4.21733
  Sterimol/B4: 5.63925  Sterimol/L: 14.7343 
 
 Surface and Volume Properties
  Accessible surface: 508.022  Positive charged surface: 342.593  Negative charged surface: 154.566  Volume: 255.625
  Hydrophobic surface: 430.78  Hydrophilic surface: 77.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00723868
CHEMBRIDGE-ZINC02839088