MMsINC Database Search


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MMsINC code: MMs02322495

Type: Neutral
Formula: C₇H₁₂ClNO₄

SMILES:

ClCCOC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C7H12ClNO4/c8-3-4-13-6(10)2-1-5(9)7(11)12/h5H,1-4,9H2,(H,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7323 kcal/mol

Physical Properties
Molecular Weight: 209.629 g/mol	logS: -0.53488	SlogP: -0.0395	Reactive groups: 1

Topological Properties
Globularity: 0.0616331	Sterimol/B1: 2.7917	Sterimol/B2: 2.97613	Sterimol/B3: 4.06028
Sterimol/B4: 4.09286	Sterimol/L: 13.3911

Surface and Volume Properties
Accessible surface: 415.949	Positive charged surface: 251.551	Negative charged surface: 164.398	Volume: 178.75
Hydrophobic surface: 165.979	Hydrophilic surface: 249.97

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.