MMsINC Database Search


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MMsINC code: MMs00002996

Type: Tautomer
Formula: C₁₅H₁₂O₃

SMILES:

Oc1ccccc1/C(/O)=C/C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3637 kcal/mol

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

Topological Properties
Globularity: 0.0501165	Sterimol/B1: 2.93715	Sterimol/B2: 3.22742	Sterimol/B3: 3.46173
Sterimol/B4: 4.91166	Sterimol/L: 14.59

Surface and Volume Properties
Accessible surface: 465.743	Positive charged surface: 254.509	Negative charged surface: 211.234	Volume: 233.375
Hydrophobic surface: 356.341	Hydrophilic surface: 109.402

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:

MMs00002995
ACROSORGANICS-ZINC00041778