MMsINC Database Search


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MMsINC code: MMs02565577

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

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

InChI:

InChI=1/C21H20O4/c1-12-5-8-16(9-6-12)20-21(24-15(4)14(3)22)19(23)17-10-7-13(2)11-18(17)25-20/h5-11,15H,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.129 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.24866	SlogP: 4.24144	Reactive groups: 1

Topological Properties
Globularity: 0.0654416	Sterimol/B1: 2.47999	Sterimol/B2: 3.37812	Sterimol/B3: 3.58695
Sterimol/B4: 8.71773	Sterimol/L: 15.6011

Surface and Volume Properties
Accessible surface: 582.189	Positive charged surface: 344.067	Negative charged surface: 238.122	Volume: 329.5
Hydrophobic surface: 506.874	Hydrophilic surface: 75.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.