MMsINC Database Search


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MMsINC code: MMs01790988

Type: Neutral
Formula: C₉H₁₇NO

SMILES:

O=CNC(CCC=C(C)C)C

InChI:

InChI=1/C9H17NO/c1-8(2)5-4-6-9(3)10-7-11/h5,7,9H,4,6H2,1-3H3,(H,10,11)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9411 kcal/mol

Physical Properties
Molecular Weight: 155.241 g/mol	logS: -1.85422	SlogP: 1.8673	Reactive groups: 0

Topological Properties
Globularity: 0.0791127	Sterimol/B1: 2.49659	Sterimol/B2: 2.55685	Sterimol/B3: 3.77856
Sterimol/B4: 5.60627	Sterimol/L: 11.8997

Surface and Volume Properties
Accessible surface: 394.443	Positive charged surface: 280.352	Negative charged surface: 114.091	Volume: 180.5
Hydrophobic surface: 288.48	Hydrophilic surface: 105.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.