MMsINC Database Search


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MMsINC code: MMs01332305

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C14H18ClNO3/c1-10(2)8-16-13(17)9-19-14(18)7-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6757 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.46569	SlogP: 2.19787	Reactive groups: 1

Topological Properties
Globularity: 0.0378728	Sterimol/B1: 2.03803	Sterimol/B2: 3.3082	Sterimol/B3: 3.6817
Sterimol/B4: 5.10517	Sterimol/L: 19.1966

Surface and Volume Properties
Accessible surface: 557.904	Positive charged surface: 331.143	Negative charged surface: 226.762	Volume: 270.875
Hydrophobic surface: 434.859	Hydrophilic surface: 123.045

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.