MMsINC Database Search


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MMsINC code: MMs02383889

Type: Tautomer
Formula: C₁₆H₁₄O₂

SMILES:

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

InChI:

InChI=1/C16H14O2/c1-12(17)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11,18H,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6731 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.30343	SlogP: 3.8415	Reactive groups: 1

Topological Properties
Globularity: 0.0031315	Sterimol/B1: 2.10001	Sterimol/B2: 2.51251	Sterimol/B3: 2.97807
Sterimol/B4: 5.32432	Sterimol/L: 16.5474

Surface and Volume Properties
Accessible surface: 472.144	Positive charged surface: 236.969	Negative charged surface: 224.818	Volume: 242.625
Hydrophobic surface: 403.956	Hydrophilic surface: 68.188

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:

MMs02383887
NCID-ZINC04353667