MMsINC Database Search


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MMsINC code: MMs02261499

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(C(=O)C)c1cc(C)c(OC(=O)C)cc1-c1c(cc(cc1C)C)C

InChI:

InChI=1/C20H22O4/c1-11-7-13(3)20(14(4)8-11)17-10-18(23-15(5)21)12(2)9-19(17)24-16(6)22/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9314 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -6.10053	SlogP: 4.43788	Reactive groups: 0

Topological Properties
Globularity: 0.172338	Sterimol/B1: 2.68867	Sterimol/B2: 4.45838	Sterimol/B3: 4.84086
Sterimol/B4: 8.42161	Sterimol/L: 15.1705

Surface and Volume Properties
Accessible surface: 591.056	Positive charged surface: 372.175	Negative charged surface: 218.328	Volume: 331
Hydrophobic surface: 535.138	Hydrophilic surface: 55.918

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.