MMsINC Database Search


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MMsINC code: MMs02257942

Type: Neutral
Formula: C₆H₁₁NO₂

SMILES:

OC(=O)C1NCC(C1)C

InChI:

InChI=1/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6767 kcal/mol

Physical Properties
Molecular Weight: 129.159 g/mol	logS: -0.10747	SlogP: 0.069	Reactive groups: 0

Topological Properties
Globularity: 0.144379	Sterimol/B1: 2.43256	Sterimol/B2: 2.94105	Sterimol/B3: 3.14211
Sterimol/B4: 4.43	Sterimol/L: 10.2108

Surface and Volume Properties
Accessible surface: 309.474	Positive charged surface: 223.543	Negative charged surface: 85.9308	Volume: 127.375
Hydrophobic surface: 167.705	Hydrophilic surface: 141.769

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.