MMsINC Database Search


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MMsINC code: MMs00635889

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H15NO4/c21-18(20-15-8-3-7-14(11-15)19(22)23)12-24-17-10-4-6-13-5-1-2-9-16(13)17/h1-11H,12H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5668 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.27897	SlogP: 3.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0177696	Sterimol/B1: 2.43142	Sterimol/B2: 2.86298	Sterimol/B3: 3.37615
Sterimol/B4: 6.98669	Sterimol/L: 16.9562

Surface and Volume Properties
Accessible surface: 576.703	Positive charged surface: 311.39	Negative charged surface: 254.932	Volume: 298.5
Hydrophobic surface: 432.28	Hydrophilic surface: 144.423

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00635890
CHEMBRIDGE-ZINC00619796