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PUBCHEM-ZINC05762796

MMsINC code: MMs03376183

Type: Neutral
Formula: C₉H₁₉NO

SMILES:

OCCC(NC1CCCC1)C

InChI:

InChI=1/C9H19NO/c1-8(6-7-11)10-9-4-2-3-5-9/h8-11H,2-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2628 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.257 g/mol	logS: -0.63984	SlogP: 1.2895	Reactive groups: 0

Topological Properties
Globularity: 0.138548	Sterimol/B1: 1.969	Sterimol/B2: 2.84636	Sterimol/B3: 3.76861
Sterimol/B4: 6.51619	Sterimol/L: 11.2921

Surface and Volume Properties
Accessible surface: 384.19	Positive charged surface: 302.016	Negative charged surface: 82.1743	Volume: 179.75
Hydrophobic surface: 301.881	Hydrophilic surface: 82.309

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

MMs03376184
PUBCHEM-ZINC05762796