MMsINC Database Search


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MMsINC code: MMs00868079

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OC(C(OCCC)=O)C)cc2

InChI:

InChI=1/C23H24O6/c1-4-12-26-23(25)15(3)28-18-10-11-19-20(13-18)27-14-21(22(19)24)29-17-8-6-16(5-2)7-9-17/h6-11,13-15H,4-5,12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.901 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.60441	SlogP: 4.46497	Reactive groups: 1

Topological Properties
Globularity: 0.0286081	Sterimol/B1: 2.49305	Sterimol/B2: 3.08945	Sterimol/B3: 4.33628
Sterimol/B4: 8.77783	Sterimol/L: 22.2611

Surface and Volume Properties
Accessible surface: 708.085	Positive charged surface: 441.205	Negative charged surface: 266.88	Volume: 380.875
Hydrophobic surface: 559.834	Hydrophilic surface: 148.251

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.