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PUBCHEM-ZINC03598545

 MMsINC code: MMs03018504
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CC(O)CNC(C)C)c1c2C3CCC(CC3)c2ccc1
InChI:   InChI=1/C18H27NO2/c1-12(2)19-10-15(20)11-21-17-5-3-4-16-13-6-8-14(9-7-13)18(16)17/h3-5,12-15,19-20H,6-11H2,1-2H3/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -4.14527  SlogP: 3.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612235  Sterimol/B1: 2.43677  Sterimol/B2: 4.65143  Sterimol/B3: 4.85312
  Sterimol/B4: 5.0341  Sterimol/L: 16.8594 
 
 Surface and Volume Properties
  Accessible surface: 576.567  Positive charged surface: 429.312  Negative charged surface: 147.255  Volume: 306.875
  Hydrophobic surface: 475.229  Hydrophilic surface: 101.338
 
 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


MMs03018505
PUBCHEM-ZINC03598545