MMsINC Database Search


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MMsINC code: MMs02007715

Type: Neutral
Formula: C₇H₁₁NO₃

SMILES:

OC(=O)CN\C(=C\C(=O)C)\C

InChI:

InChI=1/C7H11NO3/c1-5(3-6(2)9)8-4-7(10)11/h3,8H,4H2,1-2H3,(H,10,11)/b5-3-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9015 kcal/mol

Physical Properties
Molecular Weight: 157.169 g/mol	logS: -0.27076	SlogP: 0.1534	Reactive groups: 1

Topological Properties
Globularity: 0.0342607	Sterimol/B1: 2.08682	Sterimol/B2: 2.37135	Sterimol/B3: 2.49572
Sterimol/B4: 6.21768	Sterimol/L: 11.5452

Surface and Volume Properties
Accessible surface: 353.157	Positive charged surface: 216.048	Negative charged surface: 137.109	Volume: 151
Hydrophobic surface: 214.373	Hydrophilic surface: 138.784

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

MMs02007717
IFLAB-ZINC04032021