MMsINC Database Search


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MMsINC code: MMs00052601

Type: Neutral
Formula: C₁₁H₈O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5562 kcal/mol

Physical Properties
Molecular Weight: 188.182 g/mol	logS: -3.34811	SlogP: 2.6448	Reactive groups: 0

Topological Properties
Globularity: 0.0457503	Sterimol/B1: 2.45794	Sterimol/B2: 2.54728	Sterimol/B3: 3.03679
Sterimol/B4: 7.0972	Sterimol/L: 11.3807

Surface and Volume Properties
Accessible surface: 370.965	Positive charged surface: 199.192	Negative charged surface: 171.772	Volume: 172.875
Hydrophobic surface: 285.618	Hydrophilic surface: 85.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00052602
APOLLO-ZINC02522306