MMsINC Database Search


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MMsINC code: MMs03840809

Type: Neutral
Formula: C₂₁H₂₇ClO₅

SMILES:

ClCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1

InChI:

InChI=1/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.035 kcal/mol

Physical Properties
Molecular Weight: 394.895 g/mol	logS: -4.79012	SlogP: 2.723	Reactive groups: 1

Topological Properties
Globularity: 0.0773282	Sterimol/B1: 2.22572	Sterimol/B2: 2.68096	Sterimol/B3: 5.37638
Sterimol/B4: 9.88389	Sterimol/L: 19.3246

Surface and Volume Properties
Accessible surface: 699.441	Positive charged surface: 438.063	Negative charged surface: 261.379	Volume: 380
Hydrophobic surface: 446.651	Hydrophilic surface: 252.79

Pharmacophoric Properties
Hydrogen bond donors: 3	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.