MMsINC Database Search


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MMsINC code: MMs00637386

Type: Neutral
Formula: C₂₁H₁₉ClO₅

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCC(OC(C)(C)C)=O

InChI:

InChI=1/C21H19ClO5/c1-21(2,3)27-20(24)12-25-18-11-17-15(9-16(18)22)14(10-19(23)26-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.46 kcal/mol

Physical Properties
Molecular Weight: 386.831 g/mol	logS: -6.72296	SlogP: 4.22849	Reactive groups: 1

Topological Properties
Globularity: 0.0338865	Sterimol/B1: 2.31576	Sterimol/B2: 4.02405	Sterimol/B3: 4.91662
Sterimol/B4: 7.07221	Sterimol/L: 19.1541

Surface and Volume Properties
Accessible surface: 649.283	Positive charged surface: 350.572	Negative charged surface: 298.711	Volume: 350.375
Hydrophobic surface: 501.133	Hydrophilic surface: 148.15

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.