MMsINC Database Search


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MMsINC code: MMs01662938

Type: Neutral
Formula: C₁₉H₁₄NO₃-

SMILES:

O(C)c1ccccc1\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H15NO3/c1-23-18-9-5-2-6-13(18)10-11-14-12-16(19(21)22)15-7-3-4-8-17(15)20-14/h2-12H,1H3,(H,21,22)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2538 kcal/mol

Physical Properties
Molecular Weight: 304.325 g/mol	logS: -4.65385	SlogP: 2.7773	Reactive groups: 0

Topological Properties
Globularity: 0.0289232	Sterimol/B1: 2.36246	Sterimol/B2: 2.55538	Sterimol/B3: 3.77905
Sterimol/B4: 7.92549	Sterimol/L: 16.0426

Surface and Volume Properties
Accessible surface: 557.597	Positive charged surface: 309.589	Negative charged surface: 243.112	Volume: 295
Hydrophobic surface: 451.661	Hydrophilic surface: 105.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01662939
ENAMINE-ZINC06407728