MMsINC Database Search


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MMsINC code: MMs03098715

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C1CCCCC1N

InChI:

InChI=1/C7H13NO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.04625 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.30359	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.16104	Sterimol/B1: 2.47492	Sterimol/B2: 2.70799	Sterimol/B3: 3.11167
Sterimol/B4: 5.75131	Sterimol/L: 9.8032

Surface and Volume Properties
Accessible surface: 317.985	Positive charged surface: 236.08	Negative charged surface: 81.9056	Volume: 142
Hydrophobic surface: 187.123	Hydrophilic surface: 130.862

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.