MMsINC Database Search


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MMsINC code: MMs03250541

Type: Neutral
Formula: C₉H₁₇NO₂

SMILES:

OC(=O)CCC1CC(N)CCC1

InChI:

InChI=1/C9H17NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.94865 kcal/mol

Physical Properties
Molecular Weight: 171.24 g/mol	logS: -0.70713	SlogP: 1.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0785949	Sterimol/B1: 2.4678	Sterimol/B2: 2.81772	Sterimol/B3: 3.03439
Sterimol/B4: 5.48604	Sterimol/L: 12.8225

Surface and Volume Properties
Accessible surface: 380.908	Positive charged surface: 289.96	Negative charged surface: 90.948	Volume: 178.25
Hydrophobic surface: 222.147	Hydrophilic surface: 158.761

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.