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NCID-ZINC05766118

 MMsINC code: MMs02496730
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1ccc2c(C3=CC(O)CCC34C(N(CC4)C)C2)c1O
InChI:   InChI=1/C18H23NO3/c1-19-8-7-18-6-5-12(20)10-13(18)16-11(9-15(18)19)3-4-14(22-2)17(16)21/h3-4,10,12,15,20-21H,5-9H2,1-2H3/t12-,15+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -1.97553  SlogP: 2.18547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111384  Sterimol/B1: 2.00829  Sterimol/B2: 2.77897  Sterimol/B3: 4.31081
  Sterimol/B4: 9.21481  Sterimol/L: 13.4125 
 
 Surface and Volume Properties
  Accessible surface: 509.382  Positive charged surface: 410.352  Negative charged surface: 99.0304  Volume: 292.125
  Hydrophobic surface: 408.018  Hydrophilic surface: 101.364
 
 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


MMs02496731
NCID-ZINC05766118