MMsINC Database Search


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

MMsINC code: MMs02177500

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O=C(C(CCC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O3/c18-16(19)12-11-15(13-7-3-1-4-8-13)17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,19)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.629 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -3.7337	SlogP: 2.1832	Reactive groups: 0

Topological Properties
Globularity: 0.197441	Sterimol/B1: 2.17692	Sterimol/B2: 3.54895	Sterimol/B3: 3.8163
Sterimol/B4: 9.25376	Sterimol/L: 12.7229

Surface and Volume Properties
Accessible surface: 508.41	Positive charged surface: 256.444	Negative charged surface: 251.966	Volume: 264.75
Hydrophobic surface: 391.477	Hydrophilic surface: 116.933

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

Parent related molecule:

MMs02177499
MDPI-ZINC03844246