MMsINC Database Search


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MMsINC code: MMs01244501

Type: Neutral
Formula: C₂₄H₁₉ClO₄

SMILES:

ClC=1C(Oc2c(C=1C)c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O

InChI:

InChI=1/C24H19ClO4/c1-16-22-20(28-15-18-10-6-3-7-11-18)12-19(13-21(22)29-24(26)23(16)25)27-14-17-8-4-2-5-9-17/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.277 kcal/mol

Physical Properties
Molecular Weight: 406.865 g/mol	logS: -7.25534	SlogP: 6.3751	Reactive groups: 0

Topological Properties
Globularity: 0.0594842	Sterimol/B1: 3.61481	Sterimol/B2: 3.62128	Sterimol/B3: 5.60816
Sterimol/B4: 7.16374	Sterimol/L: 18.0429

Surface and Volume Properties
Accessible surface: 669.861	Positive charged surface: 352.774	Negative charged surface: 317.087	Volume: 377.25
Hydrophobic surface: 595.397	Hydrophilic surface: 74.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.