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NCID-ZINC06017815

 MMsINC code: MMs02517210
Type: Neutral
Formula: C17H25NO3
SMILES:   O(C)c1c(cccc1OC)C12CC(N(CC1O)C)CCC2
InChI:   InChI=1/C17H25NO3/c1-18-11-15(19)17(9-5-6-12(18)10-17)13-7-4-8-14(20-2)16(13)21-3/h4,7-8,12,15,19H,5-6,9-11H2,1-3H3/t12-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.0699  SlogP: 2.1905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153612  Sterimol/B1: 2.96884  Sterimol/B2: 4.67527  Sterimol/B3: 4.94588
  Sterimol/B4: 5.53623  Sterimol/L: 14.3967 
 
 Surface and Volume Properties
  Accessible surface: 494.291  Positive charged surface: 415.049  Negative charged surface: 79.2422  Volume: 288.5
  Hydrophobic surface: 454.227  Hydrophilic surface: 40.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02517211
NCID-ZINC06017815