MMsINC Database Search


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

MMsINC code: MMs00848239

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O=C1N(CCC=2CCCCC=2)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.008 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.87148	SlogP: 2.8713	Reactive groups: 0

Topological Properties
Globularity: 0.0229996	Sterimol/B1: 2.74786	Sterimol/B2: 3.08127	Sterimol/B3: 3.19538
Sterimol/B4: 5.01249	Sterimol/L: 18.0953

Surface and Volume Properties
Accessible surface: 532.128	Positive charged surface: 334.677	Negative charged surface: 197.451	Volume: 280
Hydrophobic surface: 351.291	Hydrophilic surface: 180.837

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00848240
CHEMDIV-ZINC00265902