MMsINC Database Search


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MMsINC code: MMs02322641

Type: Ionized
Formula: C₁₅H₁₁O₃-

SMILES:

Oc1ccc(cc1)/C(=C\c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C15H12O3/c16-13-8-6-12(7-9-13)14(15(17)18)10-11-4-2-1-3-5-11/h1-10,16H,(H,17,18)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5648 kcal/mol

Physical Properties
Molecular Weight: 239.25 g/mol	logS: -3.53609	SlogP: 1.6827	Reactive groups: 0

Topological Properties
Globularity: 0.210111	Sterimol/B1: 2.82198	Sterimol/B2: 3.25352	Sterimol/B3: 3.91053
Sterimol/B4: 7.68167	Sterimol/L: 11.3528

Surface and Volume Properties
Accessible surface: 452.729	Positive charged surface: 237.482	Negative charged surface: 215.248	Volume: 232.25
Hydrophobic surface: 320.602	Hydrophilic surface: 132.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02322640
NCID-ZINC01690336