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NCID-ZINC01573574

MMsINC code: MMs02232985

Type: Neutral
Formula: C₉H₂₁NO₂

SMILES:

OCCCN(C(C)C)CCCO

InChI:

InChI=1/C9H21NO2/c1-9(2)10(5-3-7-11)6-4-8-12/h9,11-12H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7053 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 175.272 g/mol	logS: -0.14131	SlogP: 0.4616	Reactive groups: 0

Topological Properties
Globularity: 0.130699	Sterimol/B1: 2.41057	Sterimol/B2: 2.55623	Sterimol/B3: 4.71415
Sterimol/B4: 5.86615	Sterimol/L: 13.8617

Surface and Volume Properties
Accessible surface: 417.62	Positive charged surface: 332.095	Negative charged surface: 85.525	Volume: 194.875
Hydrophobic surface: 271.034	Hydrophilic surface: 146.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02232986
NCID-ZINC01573574