MMsINC Database Search


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MMsINC code: MMs03273369

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)N(CC)CC

InChI:

InChI=1/C13H17ClN2O2/c1-3-16(4-2)13(18)12(17)15-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3303 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -2.9863	SlogP: 2.091	Reactive groups: 0

Topological Properties
Globularity: 0.071222	Sterimol/B1: 2.15225	Sterimol/B2: 3.43399	Sterimol/B3: 3.63023
Sterimol/B4: 6.60562	Sterimol/L: 15.9991

Surface and Volume Properties
Accessible surface: 511.86	Positive charged surface: 302.448	Negative charged surface: 209.412	Volume: 257.375
Hydrophobic surface: 401.694	Hydrophilic surface: 110.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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.