MMsINC Database Search


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MMsINC code: MMs02221127

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C1CCCC1N

InChI:

InChI=1/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.42413 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: 0.21163	SlogP: 0.1984	Reactive groups: 0

Topological Properties
Globularity: 0.241444	Sterimol/B1: 2.30137	Sterimol/B2: 2.66578	Sterimol/B3: 3.27797
Sterimol/B4: 5.67257	Sterimol/L: 9.07675

Surface and Volume Properties
Accessible surface: 306.395	Positive charged surface: 220.052	Negative charged surface: 86.3438	Volume: 128.25
Hydrophobic surface: 158.272	Hydrophilic surface: 148.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.