MMsINC Database Search


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MMsINC code: MMs01393867

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)C(Oc2ccc(NC(=O)C)cc2)C)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O4/c1-11(25-15-7-5-14(6-8-15)20-12(2)22)18(23)21-16-10-13(19)4-9-17(16)24-3/h4-11H,1-3H3,(H,20,22)(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.922 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.75302	SlogP: 3.713	Reactive groups: 0

Topological Properties
Globularity: 0.044655	Sterimol/B1: 2.47245	Sterimol/B2: 3.5438	Sterimol/B3: 5.29877
Sterimol/B4: 7.50167	Sterimol/L: 18.6633

Surface and Volume Properties
Accessible surface: 629.984	Positive charged surface: 374.019	Negative charged surface: 255.966	Volume: 330
Hydrophobic surface: 512.969	Hydrophilic surface: 117.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.