MMsINC Database Search


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MMsINC code: MMs02730822

Type: Neutral
Formula: C₂₁H₂₃ClO₄

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)C(Oc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C21H23ClO4/c1-14(26-18-11-7-16(8-12-18)21(2,3)4)20(24)25-13-19(23)15-5-9-17(22)10-6-15/h5-12,14H,13H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.792 kcal/mol

Physical Properties
Molecular Weight: 374.864 g/mol	logS: -7.02376	SlogP: 4.8309	Reactive groups: 0

Topological Properties
Globularity: 0.0361109	Sterimol/B1: 2.31727	Sterimol/B2: 3.08735	Sterimol/B3: 5.1033
Sterimol/B4: 6.17763	Sterimol/L: 22.1404

Surface and Volume Properties
Accessible surface: 670.778	Positive charged surface: 363.859	Negative charged surface: 306.919	Volume: 361.25
Hydrophobic surface: 521.352	Hydrophilic surface: 149.426

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.