MMsINC Database Search


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

MMsINC code: MMs02405020

Type: Ionized
Formula: C₁₉H₁₃O₃-

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)[O-])\c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H14O3/c20-15-10-8-13(9-11-15)12-18(19(21)22)17-7-3-5-14-4-1-2-6-16(14)17/h1-12,20H,(H,21,22)/p-1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5256 kcal/mol

Physical Properties
Molecular Weight: 289.31 g/mol	logS: -5.41397	SlogP: 2.8359	Reactive groups: 0

Topological Properties
Globularity: 0.295407	Sterimol/B1: 3.16966	Sterimol/B2: 3.22117	Sterimol/B3: 6.30916
Sterimol/B4: 7.18933	Sterimol/L: 12.7134

Surface and Volume Properties
Accessible surface: 507.21	Positive charged surface: 257.121	Negative charged surface: 244.682	Volume: 278.375
Hydrophobic surface: 379.224	Hydrophilic surface: 127.986

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

Parent related molecule:

MMs02405019
NCID-ZINC04777799