MMsINC Database Search


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MMsINC code: MMs00273359

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)NC1CCCC1

InChI:

InChI=1/C14H17ClN2O2/c15-11-7-5-10(6-8-11)9-16-13(18)14(19)17-12-3-1-2-4-12/h5-8,12H,1-4,9H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4986 kcal/mol

Physical Properties
Molecular Weight: 280.755 g/mol	logS: -3.39379	SlogP: 2.2814	Reactive groups: 0

Topological Properties
Globularity: 0.0521907	Sterimol/B1: 2.48471	Sterimol/B2: 3.35464	Sterimol/B3: 3.8033
Sterimol/B4: 5.04347	Sterimol/L: 17.6016

Surface and Volume Properties
Accessible surface: 534.271	Positive charged surface: 311.734	Negative charged surface: 222.537	Volume: 262.625
Hydrophobic surface: 435.232	Hydrophilic surface: 99.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.