MMsINC Database Search


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MMsINC code: MMs02739116

Type: Ionized
Formula: C₁₉H₁₄NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5351 kcal/mol

Physical Properties
Molecular Weight: 320.324 g/mol	logS: -5.53942	SlogP: 2.2208	Reactive groups: 0

Topological Properties
Globularity: 0.00169556	Sterimol/B1: 2.38278	Sterimol/B2: 2.38747	Sterimol/B3: 4.20966
Sterimol/B4: 5.04577	Sterimol/L: 19.4877

Surface and Volume Properties
Accessible surface: 583.103	Positive charged surface: 283.23	Negative charged surface: 289.058	Volume: 302
Hydrophobic surface: 435.717	Hydrophilic surface: 147.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02739115
PUBCHEM-ZINC00832259