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ACROSORGANICS-ZINC00152724

MMsINC code: MMs00004651

Type: Neutral
Formula: C₆H₁₃NO

SMILES:

OC1CCCCC1N

InChI:

InChI=1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0089 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 115.176 g/mol	logS: -0.03528	SlogP: 0.2486	Reactive groups: 0

Topological Properties
Globularity: 0.248778	Sterimol/B1: 2.47264	Sterimol/B2: 2.7407	Sterimol/B3: 3.1444
Sterimol/B4: 5.70965	Sterimol/L: 8.79964

Surface and Volume Properties
Accessible surface: 293.029	Positive charged surface: 233.488	Negative charged surface: 59.5418	Volume: 124.25
Hydrophobic surface: 188.89	Hydrophilic surface: 104.139

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

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

MMs00004652
ACROSORGANICS-ZINC00152724