MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02311499

Type: Neutral
Formula: C₇H₉NO₅

SMILES:

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

InChI:

InChI=1/C7H9NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h2-3,5H,1H3,(H,8,9)(H,10,11)(H,12,13)/b3-2+/t5-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5774 kcal/mol

Physical Properties
Molecular Weight: 187.151 g/mol	logS: -0.26797	SlogP: -0.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0957701	Sterimol/B1: 2.27397	Sterimol/B2: 3.01053	Sterimol/B3: 3.3577
Sterimol/B4: 6.473	Sterimol/L: 12.1191

Surface and Volume Properties
Accessible surface: 384.304	Positive charged surface: 215.657	Negative charged surface: 168.647	Volume: 159.875
Hydrophobic surface: 136.7	Hydrophilic surface: 247.604

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02311502
NCID-ZINC01676274