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NCID-ZINC04803525

 MMsINC code: MMs02408046
Type: Neutral
Formula: C18H21NO3
SMILES:   Oc1cc2CCC3C4C\C(=N\O)\C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C18H21NO3/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/h3,5,8,13-15,20,22H,2,4,6-7,9H2,1H3/b19-16+/t13-,14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -4.05738  SlogP: 3.25747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814389  Sterimol/B1: 1.969  Sterimol/B2: 3.57563  Sterimol/B3: 4.83171
  Sterimol/B4: 5.6513  Sterimol/L: 15.7016 
 
 Surface and Volume Properties
  Accessible surface: 502.545  Positive charged surface: 319.821  Negative charged surface: 182.725  Volume: 282.875
  Hydrophobic surface: 313.748  Hydrophilic surface: 188.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.