MMsINC Database Search


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MMsINC code: MMs01878986

Type: Ionized
Formula: C₁₅H₉O₆-

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(=O)[O-])c2

InChI:

InChI=1/C15H10O6/c16-10-5-8(20-7-13(17)18)6-12-14(10)15(19)9-3-1-2-4-11(9)21-12/h1-6,16H,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2823 kcal/mol

Physical Properties
Molecular Weight: 285.231 g/mol	logS: -3.95136	SlogP: 0.8576	Reactive groups: 0

Topological Properties
Globularity: 0.010236	Sterimol/B1: 2.95235	Sterimol/B2: 2.95365	Sterimol/B3: 4.35655
Sterimol/B4: 4.86538	Sterimol/L: 15.7492

Surface and Volume Properties
Accessible surface: 465.339	Positive charged surface: 237.977	Negative charged surface: 227.361	Volume: 240.375
Hydrophobic surface: 296.772	Hydrophilic surface: 168.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01878985
IBS-ZINC04083605