MMsINC Database Search


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MMsINC code: MMs03290100

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2c(OC1)cc1nc(cc(O)c1c2)-c1ccccc1OC

InChI:

InChI=1/C17H13NO4/c1-20-15-5-3-2-4-10(15)12-7-14(19)11-6-16-17(22-9-21-16)8-13(11)18-12/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7762 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.01213	SlogP: 3.3447	Reactive groups: 0

Topological Properties
Globularity: 0.00948734	Sterimol/B1: 2.2524	Sterimol/B2: 2.35366	Sterimol/B3: 2.7407
Sterimol/B4: 8.4105	Sterimol/L: 15.6415

Surface and Volume Properties
Accessible surface: 507.792	Positive charged surface: 331.302	Negative charged surface: 164.832	Volume: 266.875
Hydrophobic surface: 385.661	Hydrophilic surface: 122.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.