MMsINC Database Search


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MMsINC code: MMs03496104

Type: Neutral
Formula: C₅H₁₀ClNO₂

SMILES:

ClC(CC(N)C(O)=O)C

InChI:

InChI=1/C5H10ClNO2/c1-3(6)2-4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.536 kcal/mol

Physical Properties
Molecular Weight: 151.593 g/mol	logS: -0.572	SlogP: 0.8356	Reactive groups: 0

Topological Properties
Globularity: 0.205435	Sterimol/B1: 2.56619	Sterimol/B2: 3.39554	Sterimol/B3: 4.38622
Sterimol/B4: 4.50323	Sterimol/L: 9.0429

Surface and Volume Properties
Accessible surface: 321.119	Positive charged surface: 188.104	Negative charged surface: 133.015	Volume: 134.5
Hydrophobic surface: 100.278	Hydrophilic surface: 220.841

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

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.