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NCID-ZINC01709097

MMsINC code: MMs02336751

Type: Neutral
Formula: C₁₀H₂₁NO

SMILES:

OC(CC)CNC1CCCCC1

InChI:

InChI=1/C10H21NO/c1-2-10(12)8-11-9-6-4-3-5-7-9/h9-12H,2-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7361 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.284 g/mol	logS: -1.15506	SlogP: 1.6796	Reactive groups: 0

Topological Properties
Globularity: 0.0756744	Sterimol/B1: 3.06424	Sterimol/B2: 3.33058	Sterimol/B3: 3.62966
Sterimol/B4: 4.02517	Sterimol/L: 13.8238

Surface and Volume Properties
Accessible surface: 413.109	Positive charged surface: 329.785	Negative charged surface: 83.3243	Volume: 195.75
Hydrophobic surface: 341.729	Hydrophilic surface: 71.38

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

MMs02336752
NCID-ZINC01709097