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ENAMINE-ZINC03511055

 MMsINC code: MMs01482899
Type: Neutral
Formula: C21H25NO4
SMILES:   Oc1cc(ccc1)C(OCC(=O)Nc1c(cccc1C(C)C)C(C)C)=O
InChI:   InChI=1/C21H25NO4/c1-13(2)17-9-6-10-18(14(3)4)20(17)22-19(24)12-26-21(25)15-7-5-8-16(23)11-15/h5-11,13-14,23H,12H2,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -5.78291  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915761  Sterimol/B1: 2.77194  Sterimol/B2: 3.19485  Sterimol/B3: 4.84709
  Sterimol/B4: 8.66188  Sterimol/L: 17.1428 
 
 Surface and Volume Properties
  Accessible surface: 652.066  Positive charged surface: 407.943  Negative charged surface: 244.123  Volume: 356.25
  Hydrophobic surface: 458.354  Hydrophilic surface: 193.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.