MMsINC Database Search


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MMsINC code: MMs03149603

Type: Tautomer
Formula: C₁₅H₁₂O₂

SMILES:

O=C\C=C(/O)\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H12O2/c16-11-10-15(17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11,17H/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7452 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -3.99727	SlogP: 3.4514	Reactive groups: 1

Topological Properties
Globularity: 0.000150702	Sterimol/B1: 2.097	Sterimol/B2: 2.16137	Sterimol/B3: 3.60204
Sterimol/B4: 4.1274	Sterimol/L: 15.6239

Surface and Volume Properties
Accessible surface: 442.805	Positive charged surface: 211.544	Negative charged surface: 220.19	Volume: 224.375
Hydrophobic surface: 341.695	Hydrophilic surface: 101.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs03149600
PUBCHEM-ZINC04663935