MMsINC Database Search


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MMsINC code: MMs00734756

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])c1ccc(cc1OCC)C#N

InChI:

InChI=1/C17H15NO4/c1-2-21-16-9-13(10-18)5-8-15(16)22-11-12-3-6-14(7-4-12)17(19)20/h3-9H,2,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8867 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.16153	SlogP: 2.16588	Reactive groups: 0

Topological Properties
Globularity: 0.0185924	Sterimol/B1: 2.33654	Sterimol/B2: 2.40083	Sterimol/B3: 2.87934
Sterimol/B4: 8.88021	Sterimol/L: 17.6541

Surface and Volume Properties
Accessible surface: 559.669	Positive charged surface: 303.103	Negative charged surface: 256.566	Volume: 284
Hydrophobic surface: 360.177	Hydrophilic surface: 199.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00734755
CHEMBRIDGE-ZINC02883186