MMsINC Database Search


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MMsINC code: MMs02301060

Type: Neutral
Formula: C₈H₁₃NO₂

SMILES:

OC(=O)C(N)(C1CC1)C1CC1

InChI:

InChI=1/C8H13NO2/c9-8(7(10)11,5-1-2-5)6-3-4-6/h5-6H,1-4,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3306 kcal/mol

Physical Properties
Molecular Weight: 155.197 g/mol	logS: -0.53516	SlogP: 0.5885	Reactive groups: 0

Topological Properties
Globularity: 0.286281	Sterimol/B1: 3.01435	Sterimol/B2: 3.57414	Sterimol/B3: 3.60108
Sterimol/B4: 5.17846	Sterimol/L: 9.67986

Surface and Volume Properties
Accessible surface: 341.921	Positive charged surface: 222.433	Negative charged surface: 119.488	Volume: 157.625
Hydrophobic surface: 162.072	Hydrophilic surface: 179.849

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02301061
NCID-ZINC01664873