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PUBCHEM-ZINC02044534

MMsINC code: MMs02864404

Type: Neutral
Formula: C₁₀H₂₃NO

SMILES:

OCCCCCNC(CCC)C

InChI:

InChI=1/C10H23NO/c1-3-7-10(2)11-8-5-4-6-9-12/h10-12H,3-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.06513 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.3 g/mol	logS: -1.13166	SlogP: 1.9272	Reactive groups: 0

Topological Properties
Globularity: 0.0463868	Sterimol/B1: 2.51168	Sterimol/B2: 2.93336	Sterimol/B3: 2.95562
Sterimol/B4: 6.34788	Sterimol/L: 15.4301

Surface and Volume Properties
Accessible surface: 456.265	Positive charged surface: 368.982	Negative charged surface: 87.2839	Volume: 208.875
Hydrophobic surface: 350.52	Hydrophilic surface: 105.745

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

MMs02864405
PUBCHEM-ZINC02044534