MMsINC Database Search


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MMsINC code: MMs02338076

Type: Ionized
Formula: C₁₇H₁₄NO₅-

SMILES:

O(C(C(=O)[O-])c1ccccc1)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C17H15NO5/c19-14(11-18-16(20)13-9-5-2-6-10-13)23-15(17(21)22)12-7-3-1-4-8-12/h1-10,15H,11H2,(H,18,20)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6762 kcal/mol

Physical Properties
Molecular Weight: 312.301 g/mol	logS: -3.96337	SlogP: 0.5463	Reactive groups: 1

Topological Properties
Globularity: 0.0479831	Sterimol/B1: 2.29013	Sterimol/B2: 3.45236	Sterimol/B3: 4.62871
Sterimol/B4: 5.83642	Sterimol/L: 18.1371

Surface and Volume Properties
Accessible surface: 566.228	Positive charged surface: 284.335	Negative charged surface: 281.893	Volume: 290
Hydrophobic surface: 410.06	Hydrophilic surface: 156.168

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02338075
NCID-ZINC01710894