MMsINC Database Search


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MMsINC code: MMs02394035

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O(C(=O)C/C(=C/c1ccccc1)/C(=O)C)CC

InChI:

InChI=1/C14H16O3/c1-3-17-14(16)10-13(11(2)15)9-12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8323 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -2.82986	SlogP: 2.6122	Reactive groups: 1

Topological Properties
Globularity: 0.0725189	Sterimol/B1: 2.61772	Sterimol/B2: 2.80678	Sterimol/B3: 3.2845
Sterimol/B4: 8.43095	Sterimol/L: 12.7029

Surface and Volume Properties
Accessible surface: 469.981	Positive charged surface: 280.83	Negative charged surface: 189.151	Volume: 236.375
Hydrophobic surface: 382.379	Hydrophilic surface: 87.602

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.