MMsINC Database Search


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MMsINC code: MMs02376960

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C6H11NO3/c1-4(8)5(7)2-3-6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5713 kcal/mol

Physical Properties
Molecular Weight: 145.158 g/mol	logS: 0.29986	SlogP: -0.2325	Reactive groups: 0

Topological Properties
Globularity: 0.107795	Sterimol/B1: 2.31924	Sterimol/B2: 2.797	Sterimol/B3: 3.12815
Sterimol/B4: 5.25461	Sterimol/L: 11.3684

Surface and Volume Properties
Accessible surface: 336.745	Positive charged surface: 218.803	Negative charged surface: 117.942	Volume: 138.375
Hydrophobic surface: 149.528	Hydrophilic surface: 187.217

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.