MMsINC Database Search


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MMsINC code: MMs01243257

Type: Neutral
Formula: C₁₃H₁₆ClNO₃

SMILES:

ClCC(=O)Nc1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C13H16ClNO3/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8745 kcal/mol

Physical Properties
Molecular Weight: 269.728 g/mol	logS: -3.77818	SlogP: 2.8208	Reactive groups: 1

Topological Properties
Globularity: 0.0147932	Sterimol/B1: 2.57169	Sterimol/B2: 2.85483	Sterimol/B3: 2.958
Sterimol/B4: 4.97272	Sterimol/L: 19.156

Surface and Volume Properties
Accessible surface: 531.955	Positive charged surface: 317.8	Negative charged surface: 214.155	Volume: 253.125
Hydrophobic surface: 352.989	Hydrophilic surface: 178.966

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.