MMsINC Database Search


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MMsINC code: MMs00084375

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

o1cccc1\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C14H11NO4/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-9H,(H,15,16)(H,17,18)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0942 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.61769	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.00889343	Sterimol/B1: 2.79329	Sterimol/B2: 2.9521	Sterimol/B3: 3.50611
Sterimol/B4: 4.8435	Sterimol/L: 15.9916

Surface and Volume Properties
Accessible surface: 479.661	Positive charged surface: 239.126	Negative charged surface: 240.535	Volume: 234
Hydrophobic surface: 370.894	Hydrophilic surface: 108.767

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00084376
ASINEX-ZINC00174607