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ENAMINE-ZINC06078278

 MMsINC code: MMs01652729
Type: Tautomer
Formula: C20H25NO3
SMILES:   O1c2cc(O)c(cc2C2=C(CCC2)C1=O)CN1C(CCCC1C)C
InChI:   InChI=1/C20H25NO3/c1-12-5-3-6-13(2)21(12)11-14-9-17-15-7-4-8-16(15)20(23)24-19(17)10-18(14)22/h9-10,12-13,22H,3-8,11H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.4496  SlogP: 4.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103938  Sterimol/B1: 2.38815  Sterimol/B2: 3.86797  Sterimol/B3: 5.31208
  Sterimol/B4: 5.85935  Sterimol/L: 15.203 
 
 Surface and Volume Properties
  Accessible surface: 559.16  Positive charged surface: 386.503  Negative charged surface: 172.657  Volume: 323.625
  Hydrophobic surface: 426.275  Hydrophilic surface: 132.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01652728
ENAMINE-ZINC06078278