MMsINC Database Search


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MMsINC code: MMs02300442

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

ClCC(=O)Nc1ccc(cc1)CCC(OC)=O

InChI:

InChI=1/C12H14ClNO3/c1-17-12(16)7-4-9-2-5-10(6-3-9)14-11(15)8-13/h2-3,5-6H,4,7-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0461 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -2.67737	SlogP: 1.96947	Reactive groups: 1

Topological Properties
Globularity: 0.0336209	Sterimol/B1: 2.39679	Sterimol/B2: 3.44164	Sterimol/B3: 3.61884
Sterimol/B4: 4.29858	Sterimol/L: 17.5086

Surface and Volume Properties
Accessible surface: 490.064	Positive charged surface: 302.305	Negative charged surface: 187.76	Volume: 236.125
Hydrophobic surface: 331.187	Hydrophilic surface: 158.877

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.