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MMsINC code: MMs03378610

Type: Neutral
Formula: C₁₀H₁₃ClN₂O₄

SMILES:

ClC1CC(OC1CO)N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H13ClN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5813 kcal/mol

Physical Properties
Molecular Weight: 260.677 g/mol	logS: -1.26073	SlogP: 0.5766	Reactive groups: 0

Topological Properties
Globularity: 0.128278	Sterimol/B1: 3.0693	Sterimol/B2: 3.30095	Sterimol/B3: 4.46943
Sterimol/B4: 4.5555	Sterimol/L: 12.8443

Surface and Volume Properties
Accessible surface: 440.631	Positive charged surface: 257.037	Negative charged surface: 183.594	Volume: 217.25
Hydrophobic surface: 217.511	Hydrophilic surface: 223.12

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.