MMsINC Database Search


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MMsINC code: MMs00292114

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O=C1N(CCC(OC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H13NO4/c1-21-13(18)8-9-17-15(19)11-6-2-4-10-5-3-7-12(14(10)11)16(17)20/h2-7H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.656 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.1027	SlogP: 1.9989	Reactive groups: 1

Topological Properties
Globularity: 0.0334895	Sterimol/B1: 2.38384	Sterimol/B2: 3.67961	Sterimol/B3: 4.83942
Sterimol/B4: 4.83962	Sterimol/L: 15.4624

Surface and Volume Properties
Accessible surface: 492.34	Positive charged surface: 300.246	Negative charged surface: 181.737	Volume: 256.375
Hydrophobic surface: 388.998	Hydrophilic surface: 103.342

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.