MMsINC Database Search


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MMsINC code: MMs03505160

Type: Neutral
Formula: C₁₂H₁₄ClNO₃

SMILES:

ClCC(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C12H14ClNO3/c1-9(11(15)7-13)14-12(16)17-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.787 kcal/mol

Physical Properties
Molecular Weight: 255.701 g/mol	logS: -3.03167	SlogP: 2.3756	Reactive groups: 1

Topological Properties
Globularity: 0.0558009	Sterimol/B1: 2.1542	Sterimol/B2: 3.2707	Sterimol/B3: 3.59132
Sterimol/B4: 5.86075	Sterimol/L: 16.1608

Surface and Volume Properties
Accessible surface: 496.679	Positive charged surface: 266.41	Negative charged surface: 230.27	Volume: 235.625
Hydrophobic surface: 313.306	Hydrophilic surface: 183.373

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

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.