MMsINC Database Search


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MMsINC code: MMs00049595

Type: Ionized
Formula: C₁₄H₁₁O₃-

SMILES:

O(c1cc(ccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C14H12O3/c1-10-5-7-12(8-6-10)17-13-4-2-3-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3757 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -3.87136	SlogP: 2.15082	Reactive groups: 0

Topological Properties
Globularity: 0.0987626	Sterimol/B1: 2.99391	Sterimol/B2: 3.91033	Sterimol/B3: 4.31477
Sterimol/B4: 4.53027	Sterimol/L: 14.682

Surface and Volume Properties
Accessible surface: 452.717	Positive charged surface: 230.055	Negative charged surface: 222.662	Volume: 219.25
Hydrophobic surface: 360.996	Hydrophilic surface: 91.721

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

MMs00049594
APOLLO-ZINC01606101