MMsINC Database Search


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MMsINC code: MMs03459128

Type: Neutral
Formula: C₇H₁₄N₂O₃

SMILES:

OC(=O)C(NCC)CCC(=O)N

InChI:

InChI=1/C7H14N2O3/c1-2-9-5(7(11)12)3-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0136 kcal/mol

Physical Properties
Molecular Weight: 174.2 g/mol	logS: -0.04278	SlogP: -0.6854	Reactive groups: 0

Topological Properties
Globularity: 0.0801297	Sterimol/B1: 2.2936	Sterimol/B2: 2.49628	Sterimol/B3: 3.1703
Sterimol/B4: 7.33331	Sterimol/L: 11.525

Surface and Volume Properties
Accessible surface: 382.887	Positive charged surface: 269.087	Negative charged surface: 113.8	Volume: 166.625
Hydrophobic surface: 156.659	Hydrophilic surface: 226.228

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.