MMsINC Database Search


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MMsINC code: MMs00646475

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OCC)=O)C)cc2

InChI:

InChI=1/C21H20O6/c1-4-24-21(23)14(3)26-16-8-9-17-18(11-16)25-12-19(20(17)22)27-15-7-5-6-13(2)10-15/h5-12,14H,4H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.591 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.88742	SlogP: 3.82092	Reactive groups: 1

Topological Properties
Globularity: 0.0580215	Sterimol/B1: 2.17791	Sterimol/B2: 3.45973	Sterimol/B3: 4.86715
Sterimol/B4: 8.32173	Sterimol/L: 19.1747

Surface and Volume Properties
Accessible surface: 667.697	Positive charged surface: 398.951	Negative charged surface: 268.746	Volume: 347.625
Hydrophobic surface: 541.225	Hydrophilic surface: 126.472

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.