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CHEMDIV-ZINC02286533

 MMsINC code: MMs00873068
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1c2c(c3n(CCCC)c(C)c(c3c1)C(O)=O)cccc2
InChI:   InChI=1/C19H21NO3/c1-4-5-10-20-12(2)17(19(21)22)15-11-16(23-3)13-8-6-7-9-14(13)18(15)20/h6-9,11H,4-5,10H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.82404  SlogP: 4.87622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811917  Sterimol/B1: 2.10669  Sterimol/B2: 4.62614  Sterimol/B3: 5.81318
  Sterimol/B4: 7.0043  Sterimol/L: 15.0333 
 
 Surface and Volume Properties
  Accessible surface: 560.055  Positive charged surface: 353.11  Negative charged surface: 190.991  Volume: 308.75
  Hydrophobic surface: 440.083  Hydrophilic surface: 119.972
 
 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


MMs00873069
CHEMDIV-ZINC02286533