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PUBCHEM-ZINC05954458

 MMsINC code: MMs03458443
Type: Neutral
Formula: C18H27NO3
SMILES:   O(C)c1cc2C3N(CC(CC)C(C3)CCO)CCc2cc1O
InChI:   InChI=1/C18H27NO3/c1-3-12-11-19-6-4-14-9-17(21)18(22-2)10-15(14)16(19)8-13(12)5-7-20/h9-10,12-13,16,20-21H,3-8,11H2,1-2H3/t12-,13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.47356  SlogP: 2.82397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576542  Sterimol/B1: 2.68201  Sterimol/B2: 3.40745  Sterimol/B3: 3.80338
  Sterimol/B4: 8.20134  Sterimol/L: 14.9197 
 
 Surface and Volume Properties
  Accessible surface: 554.374  Positive charged surface: 436.398  Negative charged surface: 117.976  Volume: 309.625
  Hydrophobic surface: 417.355  Hydrophilic surface: 137.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03458444
PUBCHEM-ZINC05954458