MMsINC Database Search


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MMsINC code: MMs03281097

Type: Tautomer
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccc(cc1)/C(/O)=C\C(=O)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-13-8-6-12(7-9-13)15(18)10-14(17)11-4-2-1-3-5-11/h1-10,16,18H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.627 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.27564	SlogP: 3.174	Reactive groups: 1

Topological Properties
Globularity: 0.0468111	Sterimol/B1: 2.94759	Sterimol/B2: 3.24183	Sterimol/B3: 3.45657
Sterimol/B4: 5.68942	Sterimol/L: 14.2643

Surface and Volume Properties
Accessible surface: 454.201	Positive charged surface: 253.469	Negative charged surface: 200.732	Volume: 231.875
Hydrophobic surface: 345.369	Hydrophilic surface: 108.832

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs03281093
PUBCHEM-ZINC05479393