MMsINC Database Search


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MMsINC code: MMs00522904

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

Oc1c(cccc1NC(=O)c1ccccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1772 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.96232	SlogP: 2.3427	Reactive groups: 0

Topological Properties
Globularity: 0.0185724	Sterimol/B1: 2.56537	Sterimol/B2: 2.61714	Sterimol/B3: 3.51411
Sterimol/B4: 5.19413	Sterimol/L: 15.5095

Surface and Volume Properties
Accessible surface: 463.791	Positive charged surface: 257.003	Negative charged surface: 206.788	Volume: 232.125
Hydrophobic surface: 303.956	Hydrophilic surface: 159.835

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00522905
CHEMBLOCK-ZINC01429478