MMsINC Database Search


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MMsINC code: MMs00487815

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(cc2)CC#N)cc1

InChI:

InChI=1/C16H13ClN2O2/c17-13-3-7-15(8-4-13)21-11-16(20)19-14-5-1-12(2-6-14)9-10-18/h1-8H,9,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9437 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.57838	SlogP: 3.42355	Reactive groups: 0

Topological Properties
Globularity: 0.0186905	Sterimol/B1: 2.82486	Sterimol/B2: 2.97592	Sterimol/B3: 3.6301
Sterimol/B4: 5.0282	Sterimol/L: 19.6651

Surface and Volume Properties
Accessible surface: 558.423	Positive charged surface: 285.754	Negative charged surface: 272.669	Volume: 277.125
Hydrophobic surface: 427.041	Hydrophilic surface: 131.382

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.