MMsINC Database Search


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MMsINC code: MMs02812851

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

OC(=O)C(N)CCCC=O

InChI:

InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2394 kcal/mol

Physical Properties
Molecular Weight: 145.158 g/mol	logS: 0.40425	SlogP: -0.2325	Reactive groups: 1

Topological Properties
Globularity: 0.0933327	Sterimol/B1: 2.69202	Sterimol/B2: 3.23737	Sterimol/B3: 3.47252
Sterimol/B4: 3.54808	Sterimol/L: 11.3599

Surface and Volume Properties
Accessible surface: 340.499	Positive charged surface: 231.725	Negative charged surface: 108.774	Volume: 138.125
Hydrophobic surface: 131.344	Hydrophilic surface: 209.155

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.