MMsINC Database Search


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MMsINC code: MMs02648917

Type: Tautomer
Formula: C₁₆H₁₄O₂

SMILES:

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

InChI:

InChI=1/C16H14O2/c1-12-7-9-14(10-8-12)16(18)11-15(17)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)=85.634 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.11151	SlogP: 3.77682	Reactive groups: 1

Topological Properties
Globularity: 0.0515689	Sterimol/B1: 2.96472	Sterimol/B2: 3.196	Sterimol/B3: 3.27363
Sterimol/B4: 6.90381	Sterimol/L: 14.6899

Surface and Volume Properties
Accessible surface: 467.096	Positive charged surface: 267.189	Negative charged surface: 199.907	Volume: 244.375
Hydrophobic surface: 407.154	Hydrophilic surface: 59.942

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:

MMs02648914
PUBCHEM-ZINC00275248