MMsINC Database Search


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MMsINC code: MMs03855008

Type: Ionized
Formula: C₁₄H₁₁O₅-

SMILES:

o1c(ccc1COc1ccccc1C(=O)C)C(=O)[O-]

InChI:

InChI=1/C14H12O5/c1-9(15)11-4-2-3-5-12(11)18-8-10-6-7-13(19-10)14(16)17/h2-7H,8H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6523 kcal/mol

Physical Properties
Molecular Weight: 259.237 g/mol	logS: -3.64977	SlogP: 1.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0711197	Sterimol/B1: 2.47565	Sterimol/B2: 3.33522	Sterimol/B3: 4.25562
Sterimol/B4: 6.7561	Sterimol/L: 14.9571

Surface and Volume Properties
Accessible surface: 472.312	Positive charged surface: 230.082	Negative charged surface: 242.231	Volume: 235.25
Hydrophobic surface: 321.74	Hydrophilic surface: 150.572

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

MMs03855007
PUBCHEM-ZINC06761675