MMsINC Database Search


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MMsINC code: MMs02301313

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1(N)CCCC1C

InChI:

InChI=1/C7H13NO2/c1-5-3-2-4-7(5,8)6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7285 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.43543	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.362506	Sterimol/B1: 2.48664	Sterimol/B2: 3.18248	Sterimol/B3: 3.71259
Sterimol/B4: 5.55191	Sterimol/L: 9.16215

Surface and Volume Properties
Accessible surface: 317.543	Positive charged surface: 226.752	Negative charged surface: 90.7914	Volume: 143
Hydrophobic surface: 178.103	Hydrophilic surface: 139.44

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.