MMsINC Database Search


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MMsINC code: MMs03201975

Type: Neutral
Formula: C₇H₁₃ClN₂O₃

SMILES:

ClCC(=O)NCCCC(N)C(O)=O

InChI:

InChI=1/C7H13ClN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3332 kcal/mol

Physical Properties
Molecular Weight: 208.645 g/mol	logS: -0.61913	SlogP: -0.4665	Reactive groups: 1

Topological Properties
Globularity: 0.0546382	Sterimol/B1: 2.65732	Sterimol/B2: 3.10673	Sterimol/B3: 3.46539
Sterimol/B4: 3.48294	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 416.025	Positive charged surface: 250.641	Negative charged surface: 165.384	Volume: 185.75
Hydrophobic surface: 150.308	Hydrophilic surface: 265.717

Pharmacophoric Properties
Hydrogen bond donors: 4	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.