MMsINC Database Search


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MMsINC code: MMs01225344

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

o1nc(-c2ccccc2)c(C(Oc2ccccc2)=O)c1C

InChI:

InChI=1/C17H13NO3/c1-12-15(17(19)20-14-10-6-3-7-11-14)16(18-21-12)13-8-4-2-5-9-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8976 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -4.85386	SlogP: 3.86922	Reactive groups: 0

Topological Properties
Globularity: 0.0343285	Sterimol/B1: 2.44583	Sterimol/B2: 2.83543	Sterimol/B3: 3.13455
Sterimol/B4: 9.0352	Sterimol/L: 14.1448

Surface and Volume Properties
Accessible surface: 500.164	Positive charged surface: 238.79	Negative charged surface: 261.373	Volume: 266.875
Hydrophobic surface: 441.565	Hydrophilic surface: 58.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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.