MMsINC Database Search


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MMsINC code: MMs02575914

Type: Neutral
Formula: C₂₃H₁₅ClO₅

SMILES:

Clc1cc(ccc1)C(Oc1cc2OC=C(Oc3ccc(cc3)C)C(=O)c2cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.213 kcal/mol

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

Topological Properties
Globularity: 0.0388228	Sterimol/B1: 2.40584	Sterimol/B2: 3.78095	Sterimol/B3: 4.8582
Sterimol/B4: 7.43549	Sterimol/L: 20.9415

Surface and Volume Properties
Accessible surface: 672.585	Positive charged surface: 323.723	Negative charged surface: 348.862	Volume: 361.875
Hydrophobic surface: 599.959	Hydrophilic surface: 72.626

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.