MMsINC Database Search


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MMsINC code: MMs02276497

Type: Neutral
Formula: C₂₁H₁₉ClO₅

SMILES:

Clc1ccc(cc1)C1=CC(Oc2c1ccc(OC(C(OCC)=O)(C)C)c2)=O

InChI:

InChI=1/C21H19ClO5/c1-4-25-20(24)21(2,3)27-15-9-10-16-17(12-19(23)26-18(16)11-15)13-5-7-14(22)8-6-13/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.491 kcal/mol

Physical Properties
Molecular Weight: 386.831 g/mol	logS: -6.72296	SlogP: 4.22849	Reactive groups: 0

Topological Properties
Globularity: 0.103912	Sterimol/B1: 2.93318	Sterimol/B2: 3.36047	Sterimol/B3: 4.84511
Sterimol/B4: 9.13084	Sterimol/L: 14.333

Surface and Volume Properties
Accessible surface: 638.697	Positive charged surface: 346.334	Negative charged surface: 292.363	Volume: 349.875
Hydrophobic surface: 492.361	Hydrophilic surface: 146.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.