MMsINC Database Search


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MMsINC code: MMs00623884

Type: Ionized
Formula: C₁₅H₁₃O₃-

SMILES:

O(C(C(=O)[O-])(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H14O3/c1-18-15(14(16)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.063 kcal/mol

Physical Properties
Molecular Weight: 241.266 g/mol	logS: -3.52527	SlogP: 1.638	Reactive groups: 0

Topological Properties
Globularity: 0.240143	Sterimol/B1: 2.08075	Sterimol/B2: 2.4891	Sterimol/B3: 6.10391
Sterimol/B4: 6.60933	Sterimol/L: 12.3627

Surface and Volume Properties
Accessible surface: 441.957	Positive charged surface: 247.189	Negative charged surface: 194.767	Volume: 240.125
Hydrophobic surface: 368.993	Hydrophilic surface: 72.964

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:

MMs00623883
CHEMBRIDGE-ZINC00463610