MMsINC Database Search


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MMsINC code: MMs00833319

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O(C)c1cc(N2C=C(c3c(cccc3)C2=O)C(O)=O)ccc1

InChI:

InChI=1/C17H13NO4/c1-22-12-6-4-5-11(9-12)18-10-15(17(20)21)13-7-2-3-8-14(13)16(18)19/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.194 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -3.69966	SlogP: 2.7811	Reactive groups: 0

Topological Properties
Globularity: 0.0614564	Sterimol/B1: 2.2647	Sterimol/B2: 4.77214	Sterimol/B3: 4.94802
Sterimol/B4: 5.25304	Sterimol/L: 15.3795

Surface and Volume Properties
Accessible surface: 510.181	Positive charged surface: 305.332	Negative charged surface: 204.849	Volume: 270
Hydrophobic surface: 383.79	Hydrophilic surface: 126.391

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

MMs00833320
CHEMDIV-ZINC00109860