MMsINC Database Search


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MMsINC code: MMs02698140

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O1c2c(C=C(C(OCc3ccc(cc3)C(C)(C)C)=O)C1=O)cccc2

InChI:

InChI=1/C21H20O4/c1-21(2,3)16-10-8-14(9-11-16)13-24-19(22)17-12-15-6-4-5-7-18(15)25-20(17)23/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7798 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -6.97624	SlogP: 4.2963	Reactive groups: 0

Topological Properties
Globularity: 0.0410292	Sterimol/B1: 2.89738	Sterimol/B2: 4.26933	Sterimol/B3: 4.39198
Sterimol/B4: 4.95282	Sterimol/L: 19.2362

Surface and Volume Properties
Accessible surface: 610.409	Positive charged surface: 356.92	Negative charged surface: 253.489	Volume: 329.75
Hydrophobic surface: 460.304	Hydrophilic surface: 150.105

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.