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MMsINC code: MMs02414392

Type: Neutral
Formula: C₉H₁₅NO₃

SMILES:

O=C1NC(C(O)=O)C(C1)CCCC

InChI:

InChI=1/C9H15NO3/c1-2-3-4-6-5-7(11)10-8(6)9(12)13/h6,8H,2-5H2,1H3,(H,10,11)(H,12,13)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7588 kcal/mol

Physical Properties
Molecular Weight: 185.223 g/mol	logS: -1.73891	SlogP: 0.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0854295	Sterimol/B1: 2.524	Sterimol/B2: 3.24372	Sterimol/B3: 4.7214
Sterimol/B4: 4.85165	Sterimol/L: 11.8696

Surface and Volume Properties
Accessible surface: 394.111	Positive charged surface: 268.678	Negative charged surface: 125.433	Volume: 182.625
Hydrophobic surface: 201.673	Hydrophilic surface: 192.438

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

MMs02414393
NCID-ZINC04897369