MMsINC Database Search


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MMsINC code: MMs00540817

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O=C1N(CC(OCC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3509 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.54799	SlogP: 1.9989	Reactive groups: 1

Topological Properties
Globularity: 0.0523837	Sterimol/B1: 2.45424	Sterimol/B2: 3.95516	Sterimol/B3: 4.83914
Sterimol/B4: 4.84027	Sterimol/L: 15.2294

Surface and Volume Properties
Accessible surface: 496.146	Positive charged surface: 289.241	Negative charged surface: 196.547	Volume: 260.125
Hydrophobic surface: 372.402	Hydrophilic surface: 123.744

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.