MMsINC Database Search


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MMsINC code: MMs02219714

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H14O2/c1-2-12-18-15-10-8-14(9-11-15)16(17)13-6-4-3-5-7-13/h2-11H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6517 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.0043	SlogP: 3.4824	Reactive groups: 0

Topological Properties
Globularity: 0.0285495	Sterimol/B1: 2.41417	Sterimol/B2: 3.62199	Sterimol/B3: 3.7952
Sterimol/B4: 4.92841	Sterimol/L: 16.8716

Surface and Volume Properties
Accessible surface: 482.981	Positive charged surface: 262.832	Negative charged surface: 220.15	Volume: 244.75
Hydrophobic surface: 381.857	Hydrophilic surface: 101.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.