MMsINC Database Search


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MMsINC code: MMs00323606

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

o1ccc(C(=O)Nc2cc3oc4c(c3cc2OC)cccc4)c1C

InChI:

InChI=1/C19H15NO4/c1-11-12(7-8-23-11)19(21)20-15-10-17-14(9-18(15)22-2)13-5-3-4-6-16(13)24-17/h3-10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5251 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -6.6093	SlogP: 4.74832	Reactive groups: 0

Topological Properties
Globularity: 0.0161033	Sterimol/B1: 2.109	Sterimol/B2: 2.40568	Sterimol/B3: 3.38828
Sterimol/B4: 8.94438	Sterimol/L: 16.9744

Surface and Volume Properties
Accessible surface: 563.528	Positive charged surface: 325.453	Negative charged surface: 226.29	Volume: 299
Hydrophobic surface: 506.543	Hydrophilic surface: 56.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.