MMsINC Database Search


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MMsINC code: MMs00052602

Type: Ionized
Formula: C₁₁H₇O₃-

SMILES:

o1cccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C11H8O3/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6358 kcal/mol

Physical Properties
Molecular Weight: 187.174 g/mol	logS: -3.60856	SlogP: 1.3101	Reactive groups: 0

Topological Properties
Globularity: 0.072313	Sterimol/B1: 2.44289	Sterimol/B2: 2.74199	Sterimol/B3: 3.38338
Sterimol/B4: 6.59587	Sterimol/L: 11.523

Surface and Volume Properties
Accessible surface: 367.877	Positive charged surface: 160.465	Negative charged surface: 207.412	Volume: 175.25
Hydrophobic surface: 284.357	Hydrophilic surface: 83.52

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:

MMs00052601
APOLLO-ZINC02522306