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MMsINC code: MMs02353536

Type: Neutral
Formula: C₁₀H₁₁ClN₂O₃

SMILES:

ClCCNC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C10H11ClN2O3/c11-5-6-12-10(16)13-8-4-2-1-3-7(8)9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3836 kcal/mol

Physical Properties
Molecular Weight: 242.662 g/mol	logS: -2.16287	SlogP: 1.7451	Reactive groups: 1

Topological Properties
Globularity: 0.0178692	Sterimol/B1: 2.68669	Sterimol/B2: 2.76055	Sterimol/B3: 3.32301
Sterimol/B4: 6.48483	Sterimol/L: 14.4781

Surface and Volume Properties
Accessible surface: 446.99	Positive charged surface: 250.045	Negative charged surface: 196.945	Volume: 210.125
Hydrophobic surface: 233.54	Hydrophilic surface: 213.45

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02353537
NCID-ZINC01730683