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PUBCHEM-ZINC05674776

 MMsINC code: MMs03343517
Type: Neutral
Formula: C21H27NO3
SMILES:   O1CCCC1CC(C(OCCN(C)C)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H27NO3/c1-22(2)12-14-25-21(23)20(15-17-9-6-13-24-17)19-11-5-8-16-7-3-4-10-18(16)19/h3-5,7-8,10-11,17,20H,6,9,12-15H2,1-2H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -4.3752  SlogP: 3.5973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158379  Sterimol/B1: 4.1808  Sterimol/B2: 4.18616  Sterimol/B3: 5.33369
  Sterimol/B4: 7.60277  Sterimol/L: 14.6311 
 
 Surface and Volume Properties
  Accessible surface: 633.882  Positive charged surface: 486.553  Negative charged surface: 141.903  Volume: 353.125
  Hydrophobic surface: 607.839  Hydrophilic surface: 26.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03343518
PUBCHEM-ZINC05674776