MMsINC Database Search


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MMsINC code: MMs01080324

Type: Ionized
Formula: C₁₄H₁₀NO₅-

SMILES:

o1cccc1\C=C\C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C14H11NO5/c16-9-3-5-12(11(8-9)14(18)19)15-13(17)6-4-10-2-1-7-20-10/h1-8,16H,(H,15,17)(H,18,19)/p-1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1268 kcal/mol

Physical Properties
Molecular Weight: 272.236 g/mol	logS: -3.48016	SlogP: 1.0006	Reactive groups: 0

Topological Properties
Globularity: 7.62298e-08	Sterimol/B1: 2.09724	Sterimol/B2: 2.09908	Sterimol/B3: 3.93416
Sterimol/B4: 5.27316	Sterimol/L: 16.8538

Surface and Volume Properties
Accessible surface: 493.232	Positive charged surface: 223.625	Negative charged surface: 269.607	Volume: 240.625
Hydrophobic surface: 323.055	Hydrophilic surface: 170.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01080323
CHEMSTAR-ZINC02134032