MMsINC Database Search


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MMsINC code: MMs02407978

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(Cc1ccccc1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4509 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.04033	SlogP: 3.7096	Reactive groups: 0

Topological Properties
Globularity: 0.0656889	Sterimol/B1: 3.07479	Sterimol/B2: 3.45373	Sterimol/B3: 4.10198
Sterimol/B4: 4.2305	Sterimol/L: 15.7528

Surface and Volume Properties
Accessible surface: 489.17	Positive charged surface: 277.442	Negative charged surface: 211.728	Volume: 245.25
Hydrophobic surface: 463.328	Hydrophilic surface: 25.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.