MMsINC Database Search


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MMsINC code: MMs01508724

Type: Neutral
Formula: C₁₈H₁₇ClO₅

SMILES:

Clc1cc(C)c(OC(C(Oc2ccc(cc2)C(OC)=O)=O)C)cc1

InChI:

InChI=1/C18H17ClO5/c1-11-10-14(19)6-9-16(11)23-12(2)17(20)24-15-7-4-13(5-8-15)18(21)22-3/h4-10,12H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.216 kcal/mol

Physical Properties
Molecular Weight: 348.782 g/mol	logS: -5.17946	SlogP: 3.80792	Reactive groups: 0

Topological Properties
Globularity: 0.0528151	Sterimol/B1: 2.18586	Sterimol/B2: 2.28141	Sterimol/B3: 5.16235
Sterimol/B4: 6.80548	Sterimol/L: 20.2697

Surface and Volume Properties
Accessible surface: 615.601	Positive charged surface: 346.667	Negative charged surface: 268.934	Volume: 317.375
Hydrophobic surface: 524.334	Hydrophilic surface: 91.267

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.