MMsINC Database Search


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MMsINC code: MMs01223307

Type: Ionized
Formula: C₁₅H₁₁O₂-

SMILES:

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

InChI:

InChI=1/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/p-1/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1148 kcal/mol

Physical Properties
Molecular Weight: 223.251 g/mol	logS: -3.89804	SlogP: 1.9771	Reactive groups: 0

Topological Properties
Globularity: 0.046701	Sterimol/B1: 2.50413	Sterimol/B2: 3.79572	Sterimol/B3: 4.39079
Sterimol/B4: 4.52342	Sterimol/L: 14.4635

Surface and Volume Properties
Accessible surface: 452.242	Positive charged surface: 221.278	Negative charged surface: 230.964	Volume: 225.375
Hydrophobic surface: 382.307	Hydrophilic surface: 69.935

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

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Parent related molecule:

MMs01223306
ENAMINE-ZINC00080749