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NCID-ZINC01658760

 MMsINC code: MMs02296563
Type: Neutral
Formula: C20H23NO3
SMILES:   O1C2C34CCN(C(Cc5c3c1ccc5)C4(O)CCC2=O)CC1CC1
InChI:   InChI=1/C20H23NO3/c22-14-6-7-20(23)16-10-13-2-1-3-15-17(13)19(20,18(14)24-15)8-9-21(16)11-12-4-5-12/h1-3,12,16,18,23H,4-11H2/t16-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -2.79067  SlogP: 1.81977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206257  Sterimol/B1: 2.46876  Sterimol/B2: 3.70393  Sterimol/B3: 4.51638
  Sterimol/B4: 7.99367  Sterimol/L: 13.6805 
 
 Surface and Volume Properties
  Accessible surface: 523.547  Positive charged surface: 349.977  Negative charged surface: 173.57  Volume: 309.125
  Hydrophobic surface: 395.051  Hydrophilic surface: 128.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02296564
NCID-ZINC01658760