MMsINC Database Search


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MMsINC code: MMs00292434

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

O=C1c2c(ccc(C(=O)[O-])c2NCCO)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13NO5/c19-8-7-18-14-12(17(22)23)6-5-11-13(14)16(21)10-4-2-1-3-9(10)15(11)20/h1-6,18-19H,7-8H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.249 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -3.70877	SlogP: 0.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0333442	Sterimol/B1: 3.04361	Sterimol/B2: 3.09185	Sterimol/B3: 5.23894
Sterimol/B4: 5.76254	Sterimol/L: 13.7552

Surface and Volume Properties
Accessible surface: 493.415	Positive charged surface: 270.854	Negative charged surface: 222.562	Volume: 270
Hydrophobic surface: 327.99	Hydrophilic surface: 165.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00292433
ASINEX-ZINC03896804