MMsINC Database Search


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MMsINC code: MMs00604747

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C(\C=C(\Nc1ccc(cc1)C(=O)[O-])/C)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-12-3-5-14(6-4-12)17(20)11-13(2)19-16-9-7-15(8-10-16)18(21)22/h3-11,19H,1-2H3,(H,21,22)/p-1/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1617 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.56309	SlogP: 2.55712	Reactive groups: 1

Topological Properties
Globularity: 0.0163349	Sterimol/B1: 2.48468	Sterimol/B2: 3.10118	Sterimol/B3: 3.37432
Sterimol/B4: 4.98747	Sterimol/L: 19.1919

Surface and Volume Properties
Accessible surface: 557.908	Positive charged surface: 286.499	Negative charged surface: 271.41	Volume: 291.75
Hydrophobic surface: 426.984	Hydrophilic surface: 130.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00604744
CHEMBRIDGE-ZINC00304715