MMsINC Database Search


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MMsINC code: MMs01402364

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)C(C)(C)C

InChI:

InChI=1/C21H20O3/c1-21(2,3)18(22)13-24-20(23)19-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)19/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7647 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.46639	SlogP: 4.765	Reactive groups: 1

Topological Properties
Globularity: 0.057007	Sterimol/B1: 2.05899	Sterimol/B2: 5.50119	Sterimol/B3: 6.03427
Sterimol/B4: 6.03865	Sterimol/L: 14.7823

Surface and Volume Properties
Accessible surface: 582.838	Positive charged surface: 311.478	Negative charged surface: 251.111	Volume: 318.75
Hydrophobic surface: 471.163	Hydrophilic surface: 111.675

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.