MMsINC Database Search


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MMsINC code: MMs00714489

Type: Neutral
Formula: C₂₁H₂₂ClNO₆

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2cc(ccc2C(OC)=O)C(OC)=O)cc1

InChI:

InChI=1/C21H22ClNO6/c1-13-11-15(22)7-9-18(13)29-10-4-5-19(24)23-17-12-14(20(25)27-2)6-8-16(17)21(26)28-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6942 kcal/mol

Physical Properties
Molecular Weight: 419.861 g/mol	logS: -5.1736	SlogP: 4.01932	Reactive groups: 0

Topological Properties
Globularity: 0.0161242	Sterimol/B1: 2.57043	Sterimol/B2: 3.8304	Sterimol/B3: 4.39871
Sterimol/B4: 9.44262	Sterimol/L: 20.3233

Surface and Volume Properties
Accessible surface: 729.231	Positive charged surface: 479.165	Negative charged surface: 250.065	Volume: 383.125
Hydrophobic surface: 625.43	Hydrophilic surface: 103.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.