MMsINC Database Search


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MMsINC code: MMs03033506

Type: Neutral
Formula: C₁₄H₁₄ClNO₃

SMILES:

Clc1ccc(NC(=O)CC#C)cc1C(OC(C)C)=O

InChI:

InChI=1/C14H14ClNO3/c1-4-5-13(17)16-10-6-7-12(15)11(8-10)14(18)19-9(2)3/h1,6-9H,5H2,2-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8024 kcal/mol

Physical Properties
Molecular Weight: 279.723 g/mol	logS: -4.15798	SlogP: 2.86701	Reactive groups: 0

Topological Properties
Globularity: 0.0639035	Sterimol/B1: 2.46248	Sterimol/B2: 4.03254	Sterimol/B3: 4.04626
Sterimol/B4: 8.43178	Sterimol/L: 13.1233

Surface and Volume Properties
Accessible surface: 535.428	Positive charged surface: 288.743	Negative charged surface: 246.685	Volume: 262.625
Hydrophobic surface: 411.914	Hydrophilic surface: 123.514

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.