MMsINC Database Search


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MMsINC code: MMs03859506

Type: Neutral
Formula: C₈H₁₇NO₂

SMILES:

OC(=O)CC(N)C(CCC)C

InChI:

InChI=1/C8H17NO2/c1-3-4-6(2)7(9)5-8(10)11/h6-7H,3-5,9H2,1-2H3,(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)=15.1702 kcal/mol

Physical Properties
Molecular Weight: 159.229 g/mol	logS: -0.92085	SlogP: 1.2246	Reactive groups: 0

Topological Properties
Globularity: 0.0827184	Sterimol/B1: 2.626	Sterimol/B2: 3.11302	Sterimol/B3: 3.30263
Sterimol/B4: 4.25829	Sterimol/L: 13.1384

Surface and Volume Properties
Accessible surface: 374.528	Positive charged surface: 264.601	Negative charged surface: 109.928	Volume: 173
Hydrophobic surface: 193.46	Hydrophilic surface: 181.068

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.