MMsINC Database Search


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MMsINC code: MMs02117993

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(\C#N)/c1n(C)c(cc1)C(OC)=O

InChI:

InChI=1/C16H13ClN2O2/c1-19-14(7-8-15(19)16(20)21-2)12(10-18)9-11-3-5-13(17)6-4-11/h3-9H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3805 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -3.77821	SlogP: 3.88848	Reactive groups: 0

Topological Properties
Globularity: 0.01671	Sterimol/B1: 2.28636	Sterimol/B2: 2.88653	Sterimol/B3: 2.94489
Sterimol/B4: 5.97558	Sterimol/L: 17.3724

Surface and Volume Properties
Accessible surface: 522.169	Positive charged surface: 276.037	Negative charged surface: 246.131	Volume: 278.125
Hydrophobic surface: 436.412	Hydrophilic surface: 85.757

Pharmacophoric Properties
Hydrogen bond donors: 0	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.