MMsINC Database Search


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MMsINC code: MMs01941734

Type: Neutral
Formula: C₁₇H₁₃ClO₅

SMILES:

Clc1cc2c(Oc3c(C2=O)c(O)cc(OC(C(=O)C)C)c3)cc1

InChI:

InChI=1/C17H13ClO5/c1-8(19)9(2)22-11-6-13(20)16-15(7-11)23-14-4-3-10(18)5-12(14)17(16)21/h3-7,9,20H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8934 kcal/mol

Physical Properties
Molecular Weight: 332.739 g/mol	logS: -5.09528	SlogP: 3.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0382298	Sterimol/B1: 2.28085	Sterimol/B2: 3.72676	Sterimol/B3: 4.80934
Sterimol/B4: 6.53081	Sterimol/L: 17.3291

Surface and Volume Properties
Accessible surface: 539.623	Positive charged surface: 274.337	Negative charged surface: 265.286	Volume: 284.75
Hydrophobic surface: 402.091	Hydrophilic surface: 137.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.