MMsINC Database Search


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MMsINC code: MMs01783616

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OCc3cc(ccc3)C)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C21H20O5/c1-13-5-4-6-15(9-13)12-25-16-7-8-17-14(2)18(11-20(22)24-3)21(23)26-19(17)10-16/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3942 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.69328	SlogP: 4.09602	Reactive groups: 1

Topological Properties
Globularity: 0.0533759	Sterimol/B1: 2.79497	Sterimol/B2: 3.52524	Sterimol/B3: 4.64744
Sterimol/B4: 5.40329	Sterimol/L: 20.5636

Surface and Volume Properties
Accessible surface: 628.882	Positive charged surface: 393.462	Negative charged surface: 235.421	Volume: 337.125
Hydrophobic surface: 534.292	Hydrophilic surface: 94.59

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