MMsINC Database Search


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MMsINC code: MMs02316368

Type: Neutral
Formula: C₂₁H₂₄O₆

SMILES:

O(C)c1cc2c(c3c(cc2)C(O)(CC(OC)=O)C(CC3)(C(OC)=O)C)cc1

InChI:

InChI=1/C21H24O6/c1-20(19(23)27-4)10-9-16-15-7-6-14(25-2)11-13(15)5-8-17(16)21(20,24)12-18(22)26-3/h5-8,11,24H,9-10,12H2,1-4H3/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.75 kcal/mol

Physical Properties
Molecular Weight: 372.417 g/mol	logS: -4.43976	SlogP: 3.03607	Reactive groups: 1

Topological Properties
Globularity: 0.135711	Sterimol/B1: 2.85276	Sterimol/B2: 4.22589	Sterimol/B3: 5.79156
Sterimol/B4: 6.22454	Sterimol/L: 17.1377

Surface and Volume Properties
Accessible surface: 590.611	Positive charged surface: 446.991	Negative charged surface: 135.239	Volume: 345.375
Hydrophobic surface: 507.952	Hydrophilic surface: 82.659

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.