MMsINC Database Search


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MMsINC code: MMs01549045

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C(OC(C(=O)Nc2cc(ccc2)C)C)=O)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9533 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.34884	SlogP: 3.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0447987	Sterimol/B1: 3.69298	Sterimol/B2: 3.71884	Sterimol/B3: 3.77182
Sterimol/B4: 6.38231	Sterimol/L: 17.8252

Surface and Volume Properties
Accessible surface: 613.108	Positive charged surface: 355.898	Negative charged surface: 257.21	Volume: 321.5
Hydrophobic surface: 526.889	Hydrophilic surface: 86.219

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.