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PUBCHEM-ZINC01842844

 MMsINC code: MMs02822323
Type: Neutral
Formula: C15H21NO2
SMILES:   O(CC(O)CNC(C)C)c1c2C=CCc2ccc1
InChI:   InChI=1/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.63078  SlogP: 1.99357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356123  Sterimol/B1: 2.26769  Sterimol/B2: 4.25409  Sterimol/B3: 4.38661
  Sterimol/B4: 5.17865  Sterimol/L: 16.3995 
 
 Surface and Volume Properties
  Accessible surface: 528.757  Positive charged surface: 368.317  Negative charged surface: 160.44  Volume: 262.375
  Hydrophobic surface: 411.497  Hydrophilic surface: 117.26
 
 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


MMs02822324
PUBCHEM-ZINC01842844