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ASINEX-ZINC04893792

MMsINC code: MMs00397031

Type: Ionized
Formula: C₂₀H₁₄NO₅-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)Nc1cc2oc3c(c2cc1)cccc3

InChI:

InChI=1/C20H15NO5/c22-19(17-14-7-8-15(26-14)18(17)20(23)24)21-10-5-6-12-11-3-1-2-4-13(11)25-16(12)9-10/h1-9,14-15,17-18H,(H,21,22)(H,23,24)/p-1/t14-,15+,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9431 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.334 g/mol	logS: -5.59437	SlogP: 1.844	Reactive groups: 0

Topological Properties
Globularity: 0.0147634	Sterimol/B1: 3.06194	Sterimol/B2: 3.19315	Sterimol/B3: 4.2391
Sterimol/B4: 4.73144	Sterimol/L: 18.2094

Surface and Volume Properties
Accessible surface: 555.612	Positive charged surface: 292.664	Negative charged surface: 252.74	Volume: 308.75
Hydrophobic surface: 390.064	Hydrophilic surface: 165.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00397030
ASINEX-ZINC04893792