MMsINC Database Search


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MMsINC code: MMs02739115

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15NO4/c21-18(20-16-7-3-6-15(10-16)19(22)23)12-24-17-9-8-13-4-1-2-5-14(13)11-17/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)=93.0838 kcal/mol

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

Topological Properties
Globularity: 0.0118278	Sterimol/B1: 2.59759	Sterimol/B2: 2.79403	Sterimol/B3: 4.45414
Sterimol/B4: 4.62718	Sterimol/L: 18.6428

Surface and Volume Properties
Accessible surface: 580.552	Positive charged surface: 317.517	Negative charged surface: 252.22	Volume: 299.125
Hydrophobic surface: 429.213	Hydrophilic surface: 151.339

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

MMs02739116
PUBCHEM-ZINC00832259