MMsINC Database Search


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MMsINC code: MMs01421113

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(OCC)cc2)C)ccc1

InChI:

InChI=1/C18H18ClNO4/c1-3-23-16-9-7-13(8-10-16)18(22)24-12(2)17(21)20-15-6-4-5-14(19)11-15/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3558 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.20213	SlogP: 3.9227	Reactive groups: 0

Topological Properties
Globularity: 0.0284568	Sterimol/B1: 3.13643	Sterimol/B2: 3.19366	Sterimol/B3: 3.41604
Sterimol/B4: 6.55016	Sterimol/L: 20.3528

Surface and Volume Properties
Accessible surface: 625.551	Positive charged surface: 339.374	Negative charged surface: 286.177	Volume: 320.75
Hydrophobic surface: 507.744	Hydrophilic surface: 117.807

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.