MMsINC Database Search


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

MMsINC code: MMs03868810

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O1c2c(C=C(\C=C\C(=O)NC(C(=O)[O-])C)C1C)cccc2

InChI:

InChI=1/C16H17NO4/c1-10(16(19)20)17-15(18)8-7-12-9-13-5-3-4-6-14(13)21-11(12)2/h3-11H,1-2H3,(H,17,18)(H,19,20)/p-1/b8-7+/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9875 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.66217	SlogP: 0.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0309159	Sterimol/B1: 2.22959	Sterimol/B2: 2.52962	Sterimol/B3: 4.26737
Sterimol/B4: 6.00181	Sterimol/L: 17.5437

Surface and Volume Properties
Accessible surface: 536.163	Positive charged surface: 288.534	Negative charged surface: 247.629	Volume: 274.875
Hydrophobic surface: 360.645	Hydrophilic surface: 175.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs03868809
PUBCHEM-ZINC06824356