MMsINC Database Search


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MMsINC code: MMs02382616

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

O=C1C(C(=O)C)C(=O)NC1C(CC)C

InChI:

InChI=1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7-,8-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0698 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -1.58446	SlogP: 0.3052	Reactive groups: 0

Topological Properties
Globularity: 0.0777007	Sterimol/B1: 2.50652	Sterimol/B2: 3.47865	Sterimol/B3: 3.68256
Sterimol/B4: 4.55284	Sterimol/L: 12.7307

Surface and Volume Properties
Accessible surface: 398.274	Positive charged surface: 242.357	Negative charged surface: 155.917	Volume: 190
Hydrophobic surface: 235.164	Hydrophilic surface: 163.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02382618
NCID-ZINC04097632