MMsINC Database Search


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MMsINC code: MMs00257907

Type: Neutral
Formula: C₂₁H₂₄ClNO₄

SMILES:

Clc1c(cc(OCC(=O)Nc2cc(ccc2)C(OCCCC)=O)cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.591 kcal/mol

Physical Properties
Molecular Weight: 389.879 g/mol	logS: -5.91285	SlogP: 4.93124	Reactive groups: 0

Topological Properties
Globularity: 0.0149078	Sterimol/B1: 3.05089	Sterimol/B2: 3.40245	Sterimol/B3: 4.00641
Sterimol/B4: 7.7162	Sterimol/L: 22.6554

Surface and Volume Properties
Accessible surface: 714.835	Positive charged surface: 439.563	Negative charged surface: 275.272	Volume: 370.625
Hydrophobic surface: 597.742	Hydrophilic surface: 117.093

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.