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MMsINC code: MMs02414406

Type: Neutral
Formula: C₁₀H₁₇NO₃

SMILES:

O=C1NC(C(O)=O)C(C1)CCCCC

InChI:

InChI=1/C10H17NO3/c1-2-3-4-5-7-6-8(12)11-9(7)10(13)14/h7,9H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.656 kcal/mol

Physical Properties
Molecular Weight: 199.25 g/mol	logS: -2.25413	SlogP: 1.156	Reactive groups: 0

Topological Properties
Globularity: 0.10142	Sterimol/B1: 2.80835	Sterimol/B2: 3.78773	Sterimol/B3: 4.60891
Sterimol/B4: 4.70373	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 420.192	Positive charged surface: 292.569	Negative charged surface: 127.623	Volume: 197
Hydrophobic surface: 236.523	Hydrophilic surface: 183.669

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02414407
NCID-ZINC04897376