MMsINC Database Search


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MMsINC code: MMs02610437

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O1c2cc(Oc3ncc(cn3)-c3ccc(cc3)C)ccc2C=CC1=O

InChI:

InChI=1/C20H14N2O3/c1-13-2-4-14(5-3-13)16-11-21-20(22-12-16)24-17-8-6-15-7-9-19(23)25-18(15)10-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.372 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -6.95861	SlogP: 4.17652	Reactive groups: 0

Topological Properties
Globularity: 0.0459709	Sterimol/B1: 2.83632	Sterimol/B2: 4.23504	Sterimol/B3: 4.30292
Sterimol/B4: 5.83851	Sterimol/L: 18.5738

Surface and Volume Properties
Accessible surface: 590.741	Positive charged surface: 328.108	Negative charged surface: 251.167	Volume: 306.375
Hydrophobic surface: 494.976	Hydrophilic surface: 95.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.