MMsINC Database Search


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MMsINC code: MMs00866402

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

o1c2c(cc(OC(C(OC)=O)C)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C21H20O6/c1-4-25-21(23)18-16-12-15(26-13(2)20(22)24-3)10-11-17(16)27-19(18)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7503 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.72009	SlogP: 4.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0310743	Sterimol/B1: 2.32459	Sterimol/B2: 2.41661	Sterimol/B3: 4.47805
Sterimol/B4: 9.42875	Sterimol/L: 19.4148

Surface and Volume Properties
Accessible surface: 657.159	Positive charged surface: 412.062	Negative charged surface: 239.715	Volume: 349
Hydrophobic surface: 528.963	Hydrophilic surface: 128.196

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.