MMsINC Database Search


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MMsINC code: MMs00216971

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H13ClN2O2/c1-10-6-7-16-13(8-10)17-14(18)9-19-12-5-3-2-4-11(12)15/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)=69.0323 kcal/mol

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

Topological Properties
Globularity: 0.00552227	Sterimol/B1: 2.5289	Sterimol/B2: 2.57697	Sterimol/B3: 2.86096
Sterimol/B4: 6.09618	Sterimol/L: 17.1255

Surface and Volume Properties
Accessible surface: 511.617	Positive charged surface: 295.232	Negative charged surface: 216.385	Volume: 256
Hydrophobic surface: 445.055	Hydrophilic surface: 66.562

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.