MMsINC Database Search


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MMsINC code: MMs03240964

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O(C)c1ccc(cc1)\C=C\Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3/c1-20-13-8-6-12(7-9-13)10-11-17-15-5-3-2-4-14(15)16(18)19/h2-11,17H,1H3,(H,18,19)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5023 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -3.50204	SlogP: 2.1415	Reactive groups: 0

Topological Properties
Globularity: 0.0148454	Sterimol/B1: 2.56977	Sterimol/B2: 2.9074	Sterimol/B3: 3.63018
Sterimol/B4: 5.58215	Sterimol/L: 17.0184

Surface and Volume Properties
Accessible surface: 522.591	Positive charged surface: 291.064	Negative charged surface: 231.526	Volume: 262.75
Hydrophobic surface: 428.595	Hydrophilic surface: 93.996

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:

MMs03240963
PUBCHEM-ZINC05329834