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PUBCHEM-ZINC06202605

 MMsINC code: MMs03610189
Type: Neutral
Formula: C18H23NO3
SMILES:   OC1/C(=N/O)/CC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C18H23NO3/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19-22)17(18)21/h3,5,8,13-15,17,20-22H,2,4,6-7,9H2,1H3/b19-16-/t13-,14-,15+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.84334  SlogP: 3.04927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225182  Sterimol/B1: 2.97987  Sterimol/B2: 3.0639  Sterimol/B3: 5.38701
  Sterimol/B4: 5.79203  Sterimol/L: 13.4819 
 
 Surface and Volume Properties
  Accessible surface: 505.086  Positive charged surface: 344.335  Negative charged surface: 160.751  Volume: 289.625
  Hydrophobic surface: 337.14  Hydrophilic surface: 167.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.