MMsINC Database Search


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MMsINC code: MMs00363436

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1C(=C\C(=C\c2ccc(cc2)C(OC)=O)\C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H20O4/c1-14(2)16-8-10-17(11-9-16)20-13-19(22(24)26-20)12-15-4-6-18(7-5-15)21(23)25-3/h4-14H,1-3H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.629 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -6.97643	SlogP: 4.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0301621	Sterimol/B1: 2.27736	Sterimol/B2: 4.47915	Sterimol/B3: 4.9232
Sterimol/B4: 8.94067	Sterimol/L: 16.4625

Surface and Volume Properties
Accessible surface: 633.466	Positive charged surface: 389.649	Negative charged surface: 243.816	Volume: 344.25
Hydrophobic surface: 488.175	Hydrophilic surface: 145.291

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.