MMsINC Database Search


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MMsINC code: MMs02565539

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OC(=O)C=C(C)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C22H20O4/c1-13(2)11-19(23)26-22-20(24)17-10-7-15(4)12-18(17)25-21(22)16-8-5-14(3)6-9-16/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.88 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -7.03555	SlogP: 4.75674	Reactive groups: 1

Topological Properties
Globularity: 0.0826784	Sterimol/B1: 2.48189	Sterimol/B2: 3.65679	Sterimol/B3: 3.8285
Sterimol/B4: 9.81803	Sterimol/L: 16.1641

Surface and Volume Properties
Accessible surface: 632.285	Positive charged surface: 377.817	Negative charged surface: 254.468	Volume: 343.25
Hydrophobic surface: 578.436	Hydrophilic surface: 53.849

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.