MMsINC Database Search


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MMsINC code: MMs00056461

Type: Ionized
Formula: C₁₅H₁₁O₄-

SMILES:

O(C(C(=O)[O-])c1ccccc1)c1ccc(cc1)C=O

InChI:

InChI=1/C15H12O4/c16-10-11-6-8-13(9-7-11)19-14(15(17)18)12-4-2-1-3-5-12/h1-10,14H,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4171 kcal/mol

Physical Properties
Molecular Weight: 255.249 g/mol	logS: -3.46556	SlogP: 1.4646	Reactive groups: 1

Topological Properties
Globularity: 0.0952945	Sterimol/B1: 3.07397	Sterimol/B2: 3.27658	Sterimol/B3: 4.95943
Sterimol/B4: 5.8549	Sterimol/L: 14.9132

Surface and Volume Properties
Accessible surface: 478.212	Positive charged surface: 236.658	Negative charged surface: 241.555	Volume: 241.125
Hydrophobic surface: 339.364	Hydrophilic surface: 138.848

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:

MMs00056460
APOLLO-ZINC03884069