MMsINC Database Search


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MMsINC code: MMs03035429

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CCNC(=O)C(=O)NCCC

InChI:

InChI=1/C13H17ClN2O2/c1-2-8-15-12(17)13(18)16-9-7-10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2702 kcal/mol

Physical Properties
Molecular Weight: 268.744 g/mol	logS: -3.02832	SlogP: 1.52487	Reactive groups: 0

Topological Properties
Globularity: 0.0349866	Sterimol/B1: 3.02478	Sterimol/B2: 3.50412	Sterimol/B3: 3.71839
Sterimol/B4: 4.28725	Sterimol/L: 18.3317

Surface and Volume Properties
Accessible surface: 528.791	Positive charged surface: 313.396	Negative charged surface: 215.394	Volume: 255.5
Hydrophobic surface: 401.071	Hydrophilic surface: 127.72

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.