MMsINC Database Search


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MMsINC code: MMs03781390

Type: Neutral
Formula: C₂₀H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C(CC=1C(Oc2c(cccc2C)C=1O)=O)C(=O)C

InChI:

InChI=1/C20H17ClO4/c1-11-4-3-5-15-18(23)17(20(24)25-19(11)15)10-16(12(2)22)13-6-8-14(21)9-7-13/h3-9,16,23H,10H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.814 kcal/mol

Physical Properties
Molecular Weight: 356.805 g/mol	logS: -5.27399	SlogP: 4.59942	Reactive groups: 0

Topological Properties
Globularity: 0.0698609	Sterimol/B1: 2.18911	Sterimol/B2: 3.10285	Sterimol/B3: 4.56011
Sterimol/B4: 6.46354	Sterimol/L: 17.6701

Surface and Volume Properties
Accessible surface: 565.479	Positive charged surface: 270.631	Negative charged surface: 294.848	Volume: 321.625
Hydrophobic surface: 477.544	Hydrophilic surface: 87.935

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.