MMsINC Database Search


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MMsINC code: MMs02844961

Type: Ionized
Formula: C₁₅H₁₃O₄-

SMILES:

O(C(C(=O)[O-])c1ccccc1)c1ccccc1OC

InChI:

InChI=1/C15H14O4/c1-18-12-9-5-6-10-13(12)19-14(15(16)17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,16,17)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1312 kcal/mol

Physical Properties
Molecular Weight: 257.265 g/mol	logS: -3.50983	SlogP: 1.6607	Reactive groups: 0

Topological Properties
Globularity: 0.0706011	Sterimol/B1: 2.42877	Sterimol/B2: 3.0421	Sterimol/B3: 4.48231
Sterimol/B4: 7.76751	Sterimol/L: 13.7704

Surface and Volume Properties
Accessible surface: 488.314	Positive charged surface: 277.754	Negative charged surface: 210.56	Volume: 248.25
Hydrophobic surface: 412.035	Hydrophilic surface: 76.279

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:

MMs02844960
PUBCHEM-ZINC02003666