MMsINC Database Search


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

MMsINC code: MMs02332443

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C=C)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C12H13NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,16)(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.062 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.83659	SlogP: 1.55197	Reactive groups: 1

Topological Properties
Globularity: 0.137584	Sterimol/B1: 2.9949	Sterimol/B2: 3.38345	Sterimol/B3: 3.54334
Sterimol/B4: 8.11794	Sterimol/L: 12.4955

Surface and Volume Properties
Accessible surface: 466.701	Positive charged surface: 247.069	Negative charged surface: 219.632	Volume: 220.5
Hydrophobic surface: 291.16	Hydrophilic surface: 175.541

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02332444
NCID-ZINC01703394