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NCID-ZINC01609698

 MMsINC code: MMs02260747
Type: Neutral
Formula: C19H19NO4
SMILES:   O1c2c(OC1)cc1CCN3C(Cc4c(C3)c(O)c(OC)cc4)c1c2
InChI:   InChI=1/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.0355  SlogP: 3.14684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301959  Sterimol/B1: 2.98542  Sterimol/B2: 3.18032  Sterimol/B3: 3.21886
  Sterimol/B4: 6.19137  Sterimol/L: 17.271 
 
 Surface and Volume Properties
  Accessible surface: 549.175  Positive charged surface: 409.82  Negative charged surface: 139.355  Volume: 301.75
  Hydrophobic surface: 438.376  Hydrophilic surface: 110.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs02260748
NCID-ZINC01609698