MMsINC Database Search


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MMsINC code: MMs02233564

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O1c2cc(NC(OCC)=O)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C16H13NO4/c1-2-20-16(19)17-10-7-8-12-11-5-3-4-6-13(11)15(18)21-14(12)9-10/h3-9H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5753 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -5.29768	SlogP: 3.4546	Reactive groups: 0

Topological Properties
Globularity: 0.0101789	Sterimol/B1: 2.63163	Sterimol/B2: 2.81784	Sterimol/B3: 4.73403
Sterimol/B4: 4.75955	Sterimol/L: 17.4337

Surface and Volume Properties
Accessible surface: 508.005	Positive charged surface: 291.983	Negative charged surface: 206.101	Volume: 258.375
Hydrophobic surface: 363.642	Hydrophilic surface: 144.363

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.