MMsINC Database Search


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MMsINC code: MMs03840810

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.972 kcal/mol

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

Topological Properties
Globularity: 0.0726256	Sterimol/B1: 2.17804	Sterimol/B2: 2.76124	Sterimol/B3: 5.36165
Sterimol/B4: 10.3865	Sterimol/L: 18.9908

Surface and Volume Properties
Accessible surface: 697.945	Positive charged surface: 437.615	Negative charged surface: 260.331	Volume: 378.5
Hydrophobic surface: 446.319	Hydrophilic surface: 251.626

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.