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PUBCHEM-ZINC06202623

 MMsINC code: MMs03610209
Type: Neutral
Formula: C18H23NO3
SMILES:   OC1CC2(C(C3C1c1c(cc(O)cc1)CC3)CC=C2NO)C
InChI:   InChI=1/C18H23NO3/c1-18-9-15(21)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)19-22/h3,5,7-8,13-15,17,19-22H,2,4,6,9H2,1H3/t13-,14+,15+,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.30092  SlogP: 2.69167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102861  Sterimol/B1: 2.14421  Sterimol/B2: 3.90759  Sterimol/B3: 4.27028
  Sterimol/B4: 4.98054  Sterimol/L: 15.8372 
 
 Surface and Volume Properties
  Accessible surface: 501.653  Positive charged surface: 346.599  Negative charged surface: 155.054  Volume: 291.25
  Hydrophobic surface: 315.395  Hydrophilic surface: 186.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.