MMsINC Database Search


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MMsINC code: MMs03018243

Type: Neutral
Formula: C₁₁H₂₃NO

SMILES:

OC1CCCCCC1NCCCC

InChI:

InChI=1/C11H23NO/c1-2-3-9-12-10-7-5-4-6-8-11(10)13/h10-13H,2-9H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5199 kcal/mol

Physical Properties
Molecular Weight: 185.311 g/mol	logS: -1.67028	SlogP: 2.0697	Reactive groups: 0

Topological Properties
Globularity: 0.0809672	Sterimol/B1: 3.18052	Sterimol/B2: 3.43144	Sterimol/B3: 4.22552
Sterimol/B4: 4.56233	Sterimol/L: 13.6002

Surface and Volume Properties
Accessible surface: 430.499	Positive charged surface: 346.287	Negative charged surface: 84.2128	Volume: 210.625
Hydrophobic surface: 355.299	Hydrophilic surface: 75.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03018244
PUBCHEM-ZINC03593917