MMsINC Database Search


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MMsINC code: MMs00305725

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

O1c2c(CC1C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.504 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.17619	SlogP: 0.37347	Reactive groups: 0

Topological Properties
Globularity: 0.039469	Sterimol/B1: 2.56956	Sterimol/B2: 3.29544	Sterimol/B3: 3.90011
Sterimol/B4: 4.25903	Sterimol/L: 12.1724

Surface and Volume Properties
Accessible surface: 361.38	Positive charged surface: 199.604	Negative charged surface: 161.777	Volume: 165.875
Hydrophobic surface: 238.703	Hydrophilic surface: 122.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00305724
ASINEX-ZINC04124568