MMsINC Database Search


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MMsINC code: MMs00626671

Type: Ionized
Formula: C₁₇H₁₄NO₅-

SMILES:

O(C(=O)CC)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H15NO5/c1-2-15(19)23-12-7-5-6-11(10-12)16(20)18-14-9-4-3-8-13(14)17(21)22/h3-10H,2H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1176 kcal/mol

Physical Properties
Molecular Weight: 312.301 g/mol	logS: -4.14001	SlogP: 1.6178	Reactive groups: 0

Topological Properties
Globularity: 0.0157155	Sterimol/B1: 2.54179	Sterimol/B2: 3.25913	Sterimol/B3: 3.58536
Sterimol/B4: 6.46667	Sterimol/L: 17.7539

Surface and Volume Properties
Accessible surface: 549.588	Positive charged surface: 292.974	Negative charged surface: 256.613	Volume: 290
Hydrophobic surface: 387.793	Hydrophilic surface: 161.795

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

search links for this molecule:

Parent related molecule:

MMs00626670
CHEMBRIDGE-ZINC00470533