MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02348640

Type: Neutral
Formula: C₁₀H₁₉NO₂

SMILES:

OC(=O)C(NCC)C1CCCCC1

InChI:

InChI=1/C10H19NO2/c1-2-11-9(10(12)13)8-6-4-3-5-7-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3072 kcal/mol

Physical Properties
Molecular Weight: 185.267 g/mol	logS: -1.8549	SlogP: 1.6294	Reactive groups: 0

Topological Properties
Globularity: 0.149768	Sterimol/B1: 2.84594	Sterimol/B2: 3.16137	Sterimol/B3: 3.66681
Sterimol/B4: 5.39794	Sterimol/L: 12.4589

Surface and Volume Properties
Accessible surface: 398.555	Positive charged surface: 308.11	Negative charged surface: 90.4445	Volume: 195.375
Hydrophobic surface: 298.044	Hydrophilic surface: 100.511

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.