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NCID-ZINC01677383

MMsINC code: MMs02312372

Type: Neutral
Formula: C₈H₁₇NO

SMILES:

OC1CCCCC1N(C)C

InChI:

InChI=1/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9706 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.23 g/mol	logS: -0.24181	SlogP: 0.8515	Reactive groups: 0

Topological Properties
Globularity: 0.175608	Sterimol/B1: 2.39282	Sterimol/B2: 2.86499	Sterimol/B3: 3.50671
Sterimol/B4: 4.98392	Sterimol/L: 9.98907

Surface and Volume Properties
Accessible surface: 339.508	Positive charged surface: 299.658	Negative charged surface: 39.85	Volume: 161.25
Hydrophobic surface: 300.065	Hydrophilic surface: 39.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02312373
NCID-ZINC01677383