MMsINC Database Search


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MMsINC code: MMs01727003

Type: Neutral
Formula: C₁₀H₁₇NO₂

SMILES:

O=C1C(CC)(CC)C(=O)NCC1C

InChI:

InChI=1/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9806 kcal/mol

Physical Properties
Molecular Weight: 183.251 g/mol	logS: -1.64289	SlogP: 1.1278	Reactive groups: 0

Topological Properties
Globularity: 0.338172	Sterimol/B1: 2.17586	Sterimol/B2: 3.30582	Sterimol/B3: 4.47296
Sterimol/B4: 6.66106	Sterimol/L: 9.56896

Surface and Volume Properties
Accessible surface: 362.007	Positive charged surface: 245.389	Negative charged surface: 116.618	Volume: 185.375
Hydrophobic surface: 228.411	Hydrophilic surface: 133.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.