MMsINC Database Search


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MMsINC code: MMs01643858

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(C=O)c(OCC(=O)Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C18H18ClNO3/c1-12(2)13-3-6-16(7-4-13)20-18(22)11-23-17-8-5-15(19)9-14(17)10-21/h3-10,12H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0341 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.67645	SlogP: 4.2934	Reactive groups: 1

Topological Properties
Globularity: 0.024058	Sterimol/B1: 2.49719	Sterimol/B2: 3.58998	Sterimol/B3: 4.1655
Sterimol/B4: 5.57512	Sterimol/L: 19.8705

Surface and Volume Properties
Accessible surface: 601.379	Positive charged surface: 340.136	Negative charged surface: 261.243	Volume: 310.5
Hydrophobic surface: 451.265	Hydrophilic surface: 150.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.