MMsINC Database Search


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MMsINC code: MMs02732547

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1C(C)=C(C(=O)c2ccccc2)C(=O)C=C1C

InChI:

InChI=1/C14H12O3/c1-9-8-12(15)13(10(2)17-9)14(16)11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8794 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.6781	SlogP: 2.6464	Reactive groups: 1

Topological Properties
Globularity: 0.0869824	Sterimol/B1: 2.85837	Sterimol/B2: 3.21361	Sterimol/B3: 3.92298
Sterimol/B4: 5.63037	Sterimol/L: 13.4461

Surface and Volume Properties
Accessible surface: 446.405	Positive charged surface: 229.524	Negative charged surface: 216.881	Volume: 219.5
Hydrophobic surface: 384.96	Hydrophilic surface: 61.445

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.