MMsINC Database Search


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MMsINC code: MMs02348643

Type: Neutral
Formula: C₁₁H₂₁NO₂

SMILES:

OC(=O)C(NCC)CC1CCCCC1

InChI:

InChI=1/C11H21NO2/c1-2-12-10(11(13)14)8-9-6-4-3-5-7-9/h9-10,12H,2-8H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7038 kcal/mol

Physical Properties
Molecular Weight: 199.294 g/mol	logS: -2.68357	SlogP: 2.0195	Reactive groups: 0

Topological Properties
Globularity: 0.167037	Sterimol/B1: 2.10734	Sterimol/B2: 3.26336	Sterimol/B3: 4.17904
Sterimol/B4: 7.45906	Sterimol/L: 11.2899

Surface and Volume Properties
Accessible surface: 432.664	Positive charged surface: 328.165	Negative charged surface: 104.499	Volume: 213.875
Hydrophobic surface: 313.065	Hydrophilic surface: 119.599

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

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Ions/Tautomers related molecules: no related molecules available.