MMsINC Database Search


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MMsINC code: MMs03248014

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1CC1(COC(=O)\C=C\c1ccccc1)c1ccc(cc1OC(=O)C(C)C)CO

InChI:

InChI=1/C23H24O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-12,16,24H,13-15H2,1-2H3/b11-9+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0577 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -4.85989	SlogP: 3.8003	Reactive groups: 1

Topological Properties
Globularity: 0.0762714	Sterimol/B1: 3.08054	Sterimol/B2: 3.23634	Sterimol/B3: 5.4109
Sterimol/B4: 7.79095	Sterimol/L: 20.1923

Surface and Volume Properties
Accessible surface: 688.05	Positive charged surface: 397.405	Negative charged surface: 290.645	Volume: 385
Hydrophobic surface: 517.864	Hydrophilic surface: 170.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.