MMsINC Database Search


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MMsINC code: MMs02582123

Type: Neutral
Formula: C₈H₁₃NO₃

SMILES:

OC(=O)C(N\C(=C\C(=O)C)\C)C

InChI:

InChI=1/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/b5-4-/t7-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7865 kcal/mol

Physical Properties
Molecular Weight: 171.196 g/mol	logS: -0.59797	SlogP: 0.5419	Reactive groups: 1

Topological Properties
Globularity: 0.0995659	Sterimol/B1: 2.26877	Sterimol/B2: 3.90558	Sterimol/B3: 4.1917
Sterimol/B4: 4.57299	Sterimol/L: 11.4227

Surface and Volume Properties
Accessible surface: 373.595	Positive charged surface: 225.571	Negative charged surface: 148.024	Volume: 168.375
Hydrophobic surface: 232.677	Hydrophilic surface: 140.918

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02582126
OTAVA-ZINC03901997