MMsINC Database Search


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MMsINC code: MMs00020381

Type: Ionized
Formula: C₁₂H₉O₃-

SMILES:

o1c(cc(C(=O)[O-])c1C)-c1ccccc1

InChI:

InChI=1/C12H10O3/c1-8-10(12(13)14)7-11(15-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3667 kcal/mol

Physical Properties
Molecular Weight: 201.201 g/mol	logS: -3.92195	SlogP: 1.61852	Reactive groups: 0

Topological Properties
Globularity: 0.00725832	Sterimol/B1: 2.37254	Sterimol/B2: 2.37457	Sterimol/B3: 2.45517
Sterimol/B4: 6.34541	Sterimol/L: 13.129

Surface and Volume Properties
Accessible surface: 404.034	Positive charged surface: 199.362	Negative charged surface: 204.672	Volume: 192.25
Hydrophobic surface: 313.028	Hydrophilic surface: 91.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00020380
ALFAAESAR-ZINC00158808