MMsINC Database Search


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MMsINC code: MMs01871003

Type: Neutral
Formula: C₁₆H₁₂N₂O₅

SMILES:

o1c(ccc1C=C1C(=O)NC(=O)NC1=O)-c1ccccc1OC

InChI:

InChI=1/C16H12N2O5/c1-22-12-5-3-2-4-10(12)13-7-6-9(23-13)8-11-14(19)17-16(21)18-15(11)20/h2-8H,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0351 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -5.00823	SlogP: 1.7046	Reactive groups: 0

Topological Properties
Globularity: 0.166857	Sterimol/B1: 2.22502	Sterimol/B2: 2.26272	Sterimol/B3: 5.8082
Sterimol/B4: 7.4881	Sterimol/L: 14.3246

Surface and Volume Properties
Accessible surface: 528.336	Positive charged surface: 325.506	Negative charged surface: 202.83	Volume: 271.75
Hydrophobic surface: 343.427	Hydrophilic surface: 184.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.