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MMsINC code: MMs02307535

Type: Neutral
Formula: C₇H₁₁NO₃

SMILES:

OC(=O)\C=C\C(=O)NC(C)C

InChI:

InChI=1/C7H11NO3/c1-5(2)8-6(9)3-4-7(10)11/h3-5H,1-2H3,(H,8,9)(H,10,11)/b4-3+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.03372 kcal/mol

Physical Properties
Molecular Weight: 157.169 g/mol	logS: -0.91919	SlogP: 0.1518	Reactive groups: 0

Topological Properties
Globularity: 0.055526	Sterimol/B1: 2.29472	Sterimol/B2: 2.47023	Sterimol/B3: 3.48925
Sterimol/B4: 4.42053	Sterimol/L: 12.943

Surface and Volume Properties
Accessible surface: 369.904	Positive charged surface: 224.002	Negative charged surface: 145.902	Volume: 153.875
Hydrophobic surface: 176.157	Hydrophilic surface: 193.747

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

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

MMs02307536
NCID-ZINC01671516