MMsINC Database Search


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MMsINC code: MMs00696272

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1ccc(OCCCC(=O)Nc2ccc(cc2)C(OCCCC)=O)cc1

InChI:

InChI=1/C21H24ClNO4/c1-2-3-14-27-21(25)16-6-10-18(11-7-16)23-20(24)5-4-15-26-19-12-8-17(22)9-13-19/h6-13H,2-5,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0406 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -5.6756	SlogP: 5.0946	Reactive groups: 0

Topological Properties
Globularity: 0.0100242	Sterimol/B1: 2.49526	Sterimol/B2: 3.22287	Sterimol/B3: 3.66432
Sterimol/B4: 4.61031	Sterimol/L: 27.0817

Surface and Volume Properties
Accessible surface: 731.732	Positive charged surface: 445.496	Negative charged surface: 286.236	Volume: 376.375
Hydrophobic surface: 620.523	Hydrophilic surface: 111.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.