MMsINC Database Search


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MMsINC code: MMs00867715

Type: Neutral
Formula: C₂₄H₁₉ClO₄

SMILES:

Clc1ccccc1COc1cc2OC=C(Oc3cc(cc(c3)C)C)C(=O)c2cc1

InChI:

InChI=1/C24H19ClO4/c1-15-9-16(2)11-19(10-15)29-23-14-28-22-12-18(7-8-20(22)24(23)26)27-13-17-5-3-4-6-21(17)25/h3-12,14H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.537 kcal/mol

Physical Properties
Molecular Weight: 406.865 g/mol	logS: -7.80094	SlogP: 6.29774	Reactive groups: 1

Topological Properties
Globularity: 0.0519442	Sterimol/B1: 2.24644	Sterimol/B2: 3.91273	Sterimol/B3: 6.10447
Sterimol/B4: 7.24772	Sterimol/L: 20.1535

Surface and Volume Properties
Accessible surface: 685.743	Positive charged surface: 354.905	Negative charged surface: 330.838	Volume: 379.625
Hydrophobic surface: 639.258	Hydrophilic surface: 46.485

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.