MMsINC Database Search


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MMsINC code: MMs02341904

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

OC(=O)CC1CCC(N)CC1

InChI:

InChI=1/C8H15NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.02809 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -0.19191	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.0985063	Sterimol/B1: 2.41867	Sterimol/B2: 2.84212	Sterimol/B3: 3.07905
Sterimol/B4: 5.20427	Sterimol/L: 11.7719

Surface and Volume Properties
Accessible surface: 349.95	Positive charged surface: 265.935	Negative charged surface: 84.0152	Volume: 160.375
Hydrophobic surface: 199.151	Hydrophilic surface: 150.799

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

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.