MMsINC Database Search


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MMsINC code: MMs02305049

Type: Neutral
Formula: C₉H₁₉NO

SMILES:

OC1CCCC1NC(C)(C)C

InChI:

InChI=1/C9H19NO/c1-9(2,3)10-7-5-4-6-8(7)11/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7258 kcal/mol

Physical Properties
Molecular Weight: 157.257 g/mol	logS: -0.89072	SlogP: 1.2879	Reactive groups: 0

Topological Properties
Globularity: 0.187156	Sterimol/B1: 2.31764	Sterimol/B2: 2.45417	Sterimol/B3: 3.97592
Sterimol/B4: 5.18154	Sterimol/L: 10.7173

Surface and Volume Properties
Accessible surface: 370.411	Positive charged surface: 277.213	Negative charged surface: 93.1975	Volume: 178.125
Hydrophobic surface: 264.379	Hydrophilic surface: 106.032

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

MMs02305050
NCID-ZINC01668948