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PUBCHEM-ZINC02044535

MMsINC code: MMs02864406

Type: Neutral
Formula: C₉H₂₁NO

SMILES:

OCCCCCNC(CC)C

InChI:

InChI=1/C9H21NO/c1-3-9(2)10-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.1649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.273 g/mol	logS: -0.61644	SlogP: 1.5371	Reactive groups: 0

Topological Properties
Globularity: 0.0522524	Sterimol/B1: 2.0835	Sterimol/B2: 2.57058	Sterimol/B3: 3.21006
Sterimol/B4: 5.8393	Sterimol/L: 14.2892

Surface and Volume Properties
Accessible surface: 423.986	Positive charged surface: 340.429	Negative charged surface: 83.5573	Volume: 190.875
Hydrophobic surface: 319.47	Hydrophilic surface: 104.516

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

MMs02864407
PUBCHEM-ZINC02044535