MMsINC Database Search


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MMsINC code: MMs03808610

Type: Ionized
Formula: C₁₃H₉O₄-

SMILES:

O=C1c2c(CC1\C=C\C(=O)C(=O)[O-])cccc2

InChI:

InChI=1/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,9H,7H2,(H,16,17)/p-1/b6-5+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8681 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -2.7236	SlogP: -0.08323	Reactive groups: 1

Topological Properties
Globularity: 0.0636233	Sterimol/B1: 3.22001	Sterimol/B2: 3.3206	Sterimol/B3: 3.74632
Sterimol/B4: 4.66199	Sterimol/L: 14.7167

Surface and Volume Properties
Accessible surface: 437.085	Positive charged surface: 205.579	Negative charged surface: 231.506	Volume: 209.5
Hydrophobic surface: 258.683	Hydrophilic surface: 178.402

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

MMs03808609
PUBCHEM-ZINC06583159