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MMsINC code: MMs02414396

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)=24.6372 kcal/mol

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

Topological Properties
Globularity: 0.102195	Sterimol/B1: 3.0669	Sterimol/B2: 3.23518	Sterimol/B3: 3.94436
Sterimol/B4: 5.03877	Sterimol/L: 11.8769

Surface and Volume Properties
Accessible surface: 389.107	Positive charged surface: 270.709	Negative charged surface: 118.398	Volume: 180.5
Hydrophobic surface: 203.312	Hydrophilic surface: 185.795

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

MMs02414397
NCID-ZINC04897371