MMsINC Database Search


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MMsINC code: MMs02660581

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)C(N2CCCC2=O)CC)cc1

InChI:

InChI=1/C14H17ClN2O2/c1-2-12(17-9-3-4-13(17)18)14(19)16-11-7-5-10(15)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1362 kcal/mol

Physical Properties
Molecular Weight: 280.755 g/mol	logS: -3.14935	SlogP: 2.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0730227	Sterimol/B1: 2.3546	Sterimol/B2: 3.39236	Sterimol/B3: 3.60152
Sterimol/B4: 6.94862	Sterimol/L: 15.2581

Surface and Volume Properties
Accessible surface: 503.166	Positive charged surface: 289.129	Negative charged surface: 214.037	Volume: 263.625
Hydrophobic surface: 429.038	Hydrophilic surface: 74.128

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.