MMsINC Database Search


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MMsINC code: MMs03098824

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)CC1CCCC1N

InChI:

InChI=1/C7H13NO2/c8-6-3-1-2-5(6)4-7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2334 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: 0.00986	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.157231	Sterimol/B1: 2.12265	Sterimol/B2: 2.79053	Sterimol/B3: 3.22128
Sterimol/B4: 5.42122	Sterimol/L: 10.3593

Surface and Volume Properties
Accessible surface: 325.134	Positive charged surface: 243.24	Negative charged surface: 81.8935	Volume: 143.5
Hydrophobic surface: 186.235	Hydrophilic surface: 138.899

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.