MMsINC Database Search


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MMsINC code: MMs02274399

Type: Ionized
Formula: C₁₂H₉O₄-

SMILES:

O1c2c(cc(cc2)C)C(=CC1=O)CC(=O)[O-]

InChI:

InChI=1/C12H10O4/c1-7-2-3-10-9(4-7)8(5-11(13)14)6-12(15)16-10/h2-4,6H,5H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.097 kcal/mol

Physical Properties
Molecular Weight: 217.2 g/mol	logS: -3.39272	SlogP: 0.43742	Reactive groups: 0

Topological Properties
Globularity: 0.061129	Sterimol/B1: 2.65886	Sterimol/B2: 3.56231	Sterimol/B3: 3.93884
Sterimol/B4: 5.91478	Sterimol/L: 10.7959

Surface and Volume Properties
Accessible surface: 401.472	Positive charged surface: 198.449	Negative charged surface: 203.023	Volume: 195.375
Hydrophobic surface: 252.07	Hydrophilic surface: 149.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02274398
NCID-ZINC01628624