MMsINC Database Search


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

MMsINC code: MMs02901839

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(CC)c1ccccc1\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

InChI=1/C18H17NO4/c1-2-23-16-11-7-6-10-14(16)12-15(18(21)22)19-17(20)13-8-4-3-5-9-13/h3-12H,2H2,1H3,(H,19,20)(H,21,22)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.91 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.24371	SlogP: 2.9408	Reactive groups: 0

Topological Properties
Globularity: 0.0455973	Sterimol/B1: 3.0521	Sterimol/B2: 3.37075	Sterimol/B3: 5.53668
Sterimol/B4: 6.29935	Sterimol/L: 16.387

Surface and Volume Properties
Accessible surface: 561.417	Positive charged surface: 325.478	Negative charged surface: 235.938	Volume: 300
Hydrophobic surface: 415.129	Hydrophilic surface: 146.288

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02901840
PUBCHEM-ZINC02565344