MMsINC Database Search


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MMsINC code: MMs02213299

Type: Neutral
Formula: C₁₁H₁₀ClNO₂

SMILES:

Clc1ccccc1CC(C#N)C(OC)=O

InChI:

InChI=1/C11H10ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-5,9H,6H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7254 kcal/mol

Physical Properties
Molecular Weight: 223.659 g/mol	logS: -2.69622	SlogP: 2.19525	Reactive groups: 0

Topological Properties
Globularity: 0.0574496	Sterimol/B1: 2.43737	Sterimol/B2: 3.52864	Sterimol/B3: 3.678
Sterimol/B4: 4.66798	Sterimol/L: 13.4738

Surface and Volume Properties
Accessible surface: 417.681	Positive charged surface: 237.786	Negative charged surface: 179.895	Volume: 199.75
Hydrophobic surface: 332.039	Hydrophilic surface: 85.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.