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ENAMINE-ZINC06851613

 MMsINC code: MMs01706444
Type: Tautomer
Formula: C18H23NO3
SMILES:   O1c2c(cc(CC)c(O)c2)C(=CC1=O)CN1CC(CCC1)C
InChI:   InChI=1/C18H23NO3/c1-3-13-7-15-14(11-19-6-4-5-12(2)10-19)8-18(21)22-17(15)9-16(13)20/h7-9,12,20H,3-6,10-11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.94814  SlogP: 2.98887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109065  Sterimol/B1: 2.51196  Sterimol/B2: 3.5019  Sterimol/B3: 3.68634
  Sterimol/B4: 9.89411  Sterimol/L: 14.0801 
 
 Surface and Volume Properties
  Accessible surface: 525.251  Positive charged surface: 350.457  Negative charged surface: 174.794  Volume: 300.75
  Hydrophobic surface: 370.504  Hydrophilic surface: 154.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01706443
ENAMINE-ZINC06851613