MMsINC Database Search


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MMsINC code: MMs02348613

Type: Neutral
Formula: C₇H₁₃NO₂

SMILES:

OC(=O)C(N)C1CCCC1

InChI:

InChI=1/C7H13NO2/c8-6(7(9)10)5-3-1-2-4-5/h5-6H,1-4,8H2,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0857 kcal/mol

Physical Properties
Molecular Weight: 143.186 g/mol	logS: -0.93689	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.146425	Sterimol/B1: 2.68873	Sterimol/B2: 2.76565	Sterimol/B3: 3.16198
Sterimol/B4: 4.78217	Sterimol/L: 9.51057

Surface and Volume Properties
Accessible surface: 330.442	Positive charged surface: 245.585	Negative charged surface: 84.857	Volume: 144.5
Hydrophobic surface: 194.024	Hydrophilic surface: 136.418

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.