MMsINC Database Search


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MMsINC code: MMs03098838

Type: Neutral
Formula: C₈H₁₅NO₂

SMILES:

OC(=O)C1CCCCCC1N

InChI:

InChI=1/C8H15NO2/c9-7-5-3-1-2-4-6(7)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5861 kcal/mol

Physical Properties
Molecular Weight: 157.213 g/mol	logS: -0.81881	SlogP: 0.9786	Reactive groups: 0

Topological Properties
Globularity: 0.202961	Sterimol/B1: 2.65919	Sterimol/B2: 3.44548	Sterimol/B3: 3.58499
Sterimol/B4: 4.53842	Sterimol/L: 9.85189

Surface and Volume Properties
Accessible surface: 337.56	Positive charged surface: 256.963	Negative charged surface: 80.5977	Volume: 158.625
Hydrophobic surface: 207.812	Hydrophilic surface: 129.748

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.