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ACROSORGANICS-ZINC05134083

MMsINC code: MMs00018672

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

OC(CN1CCNCC1)CO

InChI:

InChI=1/C7H16N2O2/c10-6-7(11)5-9-3-1-8-2-4-9/h7-8,10-11H,1-6H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5645 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.217 g/mol	logS: 1.00087	SlogP: -1.7552	Reactive groups: 0

Topological Properties
Globularity: 0.108969	Sterimol/B1: 2.84276	Sterimol/B2: 3.17299	Sterimol/B3: 3.28151
Sterimol/B4: 4.78912	Sterimol/L: 11.918

Surface and Volume Properties
Accessible surface: 363.158	Positive charged surface: 316.457	Negative charged surface: 46.7016	Volume: 163.125
Hydrophobic surface: 234.72	Hydrophilic surface: 128.438

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00018673
ACROSORGANICS-ZINC05134083