MMsINC Database Search


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MMsINC code: MMs02909373

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C(/C(=O)NCCCOC)\C#N

InChI:

InChI=1/C14H15ClN2O2/c1-19-8-2-7-17-14(18)12(10-16)9-11-3-5-13(15)6-4-11/h3-6,9H,2,7-8H2,1H3,(H,17,18)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8729 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.50249	SlogP: 2.39968	Reactive groups: 0

Topological Properties
Globularity: 0.0158407	Sterimol/B1: 2.81399	Sterimol/B2: 2.81734	Sterimol/B3: 3.60987
Sterimol/B4: 4.1816	Sterimol/L: 19.324

Surface and Volume Properties
Accessible surface: 540.582	Positive charged surface: 320.39	Negative charged surface: 220.192	Volume: 264.875
Hydrophobic surface: 431.628	Hydrophilic surface: 108.954

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.