MMsINC Database Search


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MMsINC code: MMs01339473

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)C=C(C)C

InChI:

InChI=1/C19H18O3/c1-14(2)13-17(20)22-19(16-11-7-4-8-12-16)18(21)15-9-5-3-6-10-15/h3-13,19H,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1374 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.02289	SlogP: 4.2155	Reactive groups: 0

Topological Properties
Globularity: 0.145988	Sterimol/B1: 2.54896	Sterimol/B2: 3.66654	Sterimol/B3: 5.52432
Sterimol/B4: 6.87972	Sterimol/L: 15.6372

Surface and Volume Properties
Accessible surface: 561.397	Positive charged surface: 315.678	Negative charged surface: 245.72	Volume: 300.375
Hydrophobic surface: 507.156	Hydrophilic surface: 54.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.