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PUBCHEM-ZINC03705456

 MMsINC code: MMs03051257
Type: Neutral
Formula: C14H23NO
SMILES:   O(CC)c1ccc(cc1C(CC)C)C(N)C
InChI:   InChI=1/C14H23NO/c1-5-10(3)13-9-12(11(4)15)7-8-14(13)16-6-2/h7-11H,5-6,15H2,1-4H3/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.46073  SlogP: 3.714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201825  Sterimol/B1: 2.26932  Sterimol/B2: 2.97377  Sterimol/B3: 6.08794
  Sterimol/B4: 6.7127  Sterimol/L: 12.7521 
 
 Surface and Volume Properties
  Accessible surface: 487.573  Positive charged surface: 363.547  Negative charged surface: 124.025  Volume: 250.375
  Hydrophobic surface: 346.063  Hydrophilic surface: 141.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03051258
PUBCHEM-ZINC03705456