MMsINC Database Search


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MMsINC code: MMs03247558

Type: Neutral
Formula: C₂₁H₂₆O₅

SMILES:

O1CC1COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1

InChI:

InChI=1/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.231 kcal/mol

Physical Properties
Molecular Weight: 358.434 g/mol	logS: -4.51886	SlogP: 2.5221	Reactive groups: 1

Topological Properties
Globularity: 0.0788998	Sterimol/B1: 2.20117	Sterimol/B2: 2.82544	Sterimol/B3: 5.24197
Sterimol/B4: 9.97401	Sterimol/L: 18.3941

Surface and Volume Properties
Accessible surface: 664.325	Positive charged surface: 422.809	Negative charged surface: 241.516	Volume: 358
Hydrophobic surface: 493.668	Hydrophilic surface: 170.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.