MMsINC Database Search


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MMsINC code: MMs00019375

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2c(cccc2C(O)=O)C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8268 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.53484	SlogP: 3.3911	Reactive groups: 1

Topological Properties
Globularity: 0.0490723	Sterimol/B1: 2.588	Sterimol/B2: 2.80303	Sterimol/B3: 3.37679
Sterimol/B4: 8.13412	Sterimol/L: 13.8861

Surface and Volume Properties
Accessible surface: 479.991	Positive charged surface: 270.169	Negative charged surface: 209.822	Volume: 259
Hydrophobic surface: 358.974	Hydrophilic surface: 121.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00019376
ALFAAESAR-ZINC00057646