MMsINC Database Search


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MMsINC code: MMs01417689

Type: Neutral
Formula: C₉H₉ClN₂O₃

SMILES:

Clc1ncccc1C(OC(C(=O)N)C)=O

InChI:

InChI=1/C9H9ClN2O3/c1-5(8(11)13)15-9(14)6-3-2-4-12-7(6)10/h2-5H,1H3,(H2,11,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8056 kcal/mol

Physical Properties
Molecular Weight: 228.635 g/mol	logS: -2.15979	SlogP: 0.7656	Reactive groups: 0

Topological Properties
Globularity: 0.0657942	Sterimol/B1: 2.24841	Sterimol/B2: 4.15243	Sterimol/B3: 4.20491
Sterimol/B4: 4.58864	Sterimol/L: 13.0684

Surface and Volume Properties
Accessible surface: 414.373	Positive charged surface: 228.973	Negative charged surface: 185.4	Volume: 192.625
Hydrophobic surface: 244.323	Hydrophilic surface: 170.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.