MMsINC Database Search


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MMsINC code: MMs03033790

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

OC(=O)C(N)CCCNC(=O)C

InChI:

InChI=1/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.979 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: 0.13879	SlogP: -0.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0554019	Sterimol/B1: 2.74732	Sterimol/B2: 3.06113	Sterimol/B3: 3.37736
Sterimol/B4: 3.62608	Sterimol/L: 13.4932

Surface and Volume Properties
Accessible surface: 394.499	Positive charged surface: 268.808	Negative charged surface: 125.691	Volume: 169.75
Hydrophobic surface: 190.51	Hydrophilic surface: 203.989

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.