MMsINC Database Search


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MMsINC code: MMs00112285

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C14H13ClN2O2/c1-10-6-7-16-13(8-10)17-14(18)9-19-12-4-2-11(15)3-5-12/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6018 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.69302	SlogP: 3.06092	Reactive groups: 0

Topological Properties
Globularity: 0.00543393	Sterimol/B1: 2.52865	Sterimol/B2: 2.57771	Sterimol/B3: 2.77672
Sterimol/B4: 5.59021	Sterimol/L: 18.3162

Surface and Volume Properties
Accessible surface: 516.514	Positive charged surface: 292.209	Negative charged surface: 224.305	Volume: 254.125
Hydrophobic surface: 444.427	Hydrophilic surface: 72.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.