MMsINC Database Search


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MMsINC code: MMs00590120

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2ccccc2C(OC)=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.607 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.03539	SlogP: 3.84102	Reactive groups: 0

Topological Properties
Globularity: 0.0504933	Sterimol/B1: 2.52305	Sterimol/B2: 3.87277	Sterimol/B3: 4.72858
Sterimol/B4: 6.81858	Sterimol/L: 17.0691

Surface and Volume Properties
Accessible surface: 606.381	Positive charged surface: 354.01	Negative charged surface: 252.371	Volume: 318.375
Hydrophobic surface: 528.813	Hydrophilic surface: 77.568

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.