MMsINC Database Search


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MMsINC code: MMs00084792

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NC2CC2)cc1

InChI:

InChI=1/C14H15ClN2O2/c15-10-1-5-12(6-2-10)17-8-9(7-13(17)18)14(19)16-11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2,(H,16,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4214 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -2.72746	SlogP: 1.9715	Reactive groups: 0

Topological Properties
Globularity: 0.0289391	Sterimol/B1: 3.12609	Sterimol/B2: 3.21191	Sterimol/B3: 3.30109
Sterimol/B4: 5.12316	Sterimol/L: 17.3198

Surface and Volume Properties
Accessible surface: 507.244	Positive charged surface: 278.926	Negative charged surface: 228.318	Volume: 257.5
Hydrophobic surface: 387.937	Hydrophilic surface: 119.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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.