MMsINC Database Search


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MMsINC code: MMs00292433

Type: Neutral
Formula: C₁₇H₁₃NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.856 kcal/mol

Physical Properties
Molecular Weight: 311.293 g/mol	logS: -3.44832	SlogP: 1.5644	Reactive groups: 0

Topological Properties
Globularity: 0.0267822	Sterimol/B1: 2.63411	Sterimol/B2: 2.83223	Sterimol/B3: 5.49515
Sterimol/B4: 5.71874	Sterimol/L: 14.3126

Surface and Volume Properties
Accessible surface: 507.904	Positive charged surface: 324.018	Negative charged surface: 183.886	Volume: 275.5
Hydrophobic surface: 314.281	Hydrophilic surface: 193.623

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00292434
ASINEX-ZINC03896804