MMsINC Database Search


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MMsINC code: MMs00641077

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1cc(ccc1)C(Oc1cc2OC=C(Oc3cc(ccc3)C)C(=O)c2cc1)=O

InChI:

InChI=1/C23H15ClO5/c1-14-4-2-7-17(10-14)28-21-13-27-20-12-18(8-9-19(20)22(21)25)29-23(26)15-5-3-6-16(24)11-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.119 kcal/mol

Physical Properties
Molecular Weight: 406.821 g/mol	logS: -7.6228	SlogP: 5.36312	Reactive groups: 1

Topological Properties
Globularity: 0.0577676	Sterimol/B1: 2.3654	Sterimol/B2: 2.93745	Sterimol/B3: 5.84372
Sterimol/B4: 7.20111	Sterimol/L: 19.8438

Surface and Volume Properties
Accessible surface: 673.353	Positive charged surface: 322.64	Negative charged surface: 350.713	Volume: 362.625
Hydrophobic surface: 601.883	Hydrophilic surface: 71.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.