MMsINC Database Search


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MMsINC code: MMs01421239

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2ccc(OCC)cc2)C)cc1

InChI:

InChI=1/C18H18ClNO4/c1-3-23-16-10-4-13(5-11-16)18(22)24-12(2)17(21)20-15-8-6-14(19)7-9-15/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9151 kcal/mol

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

Topological Properties
Globularity: 0.0337138	Sterimol/B1: 3.14759	Sterimol/B2: 3.68962	Sterimol/B3: 3.90805
Sterimol/B4: 6.54729	Sterimol/L: 19.6943

Surface and Volume Properties
Accessible surface: 625.757	Positive charged surface: 340.974	Negative charged surface: 284.783	Volume: 321.625
Hydrophobic surface: 510.214	Hydrophilic surface: 115.543

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.