MMsINC Database Search


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MMsINC code: MMs02869139

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)c1ccc(cc1)C)C(OCCC)=O

InChI:

InChI=1/C18H18ClNO3/c1-3-10-23-18(22)14-8-9-15(19)16(11-14)20-17(21)13-6-4-12(2)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5686 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.47379	SlogP: 4.46752	Reactive groups: 0

Topological Properties
Globularity: 0.0116607	Sterimol/B1: 2.53746	Sterimol/B2: 2.66084	Sterimol/B3: 2.74517
Sterimol/B4: 7.67882	Sterimol/L: 20.0215

Surface and Volume Properties
Accessible surface: 603	Positive charged surface: 340.407	Negative charged surface: 262.593	Volume: 315.125
Hydrophobic surface: 509.019	Hydrophilic surface: 93.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.