MMsINC Database Search


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MMsINC code: MMs00916257

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)C(=O)NCCO

InChI:

InChI=1/C11H13ClN2O3/c12-9-4-2-1-3-8(9)7-14-11(17)10(16)13-5-6-15/h1-4,15H,5-7H2,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5596 kcal/mol

Physical Properties
Molecular Weight: 256.689 g/mol	logS: -2.23533	SlogP: 0.3311	Reactive groups: 0

Topological Properties
Globularity: 0.0584646	Sterimol/B1: 2.64896	Sterimol/B2: 2.79986	Sterimol/B3: 4.24773
Sterimol/B4: 5.26861	Sterimol/L: 15.721

Surface and Volume Properties
Accessible surface: 484.386	Positive charged surface: 284.721	Negative charged surface: 199.664	Volume: 229.5
Hydrophobic surface: 332.673	Hydrophilic surface: 151.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.