MMsINC Database Search


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

MMsINC code: MMs02268326

Type: Ionized
Formula: C₁₇H₁₁O₃-

SMILES:

O=C(C(=O)[O-])C1C=C(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H12O3/c18-16(17(19)20)15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-10,15H,(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8981 kcal/mol

Physical Properties
Molecular Weight: 263.272 g/mol	logS: -4.28782	SlogP: 1.35179	Reactive groups: 0

Topological Properties
Globularity: 0.0763059	Sterimol/B1: 3.17601	Sterimol/B2: 3.25562	Sterimol/B3: 5.12784
Sterimol/B4: 6.01563	Sterimol/L: 13.1119

Surface and Volume Properties
Accessible surface: 481.132	Positive charged surface: 231.125	Negative charged surface: 250.007	Volume: 251.75
Hydrophobic surface: 349.941	Hydrophilic surface: 131.191

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:

MMs02268325
NCID-ZINC01620030