MMsINC Database Search


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

MMsINC code: MMs00458693

Type: Neutral
Formula: C₁₇H₁₀O₃

SMILES:

O1C=2Oc3c(cccc3)C(=O)C=2c2c(cccc2)C1=C

InChI:

InChI=1/C17H10O3/c1-10-11-6-2-3-7-12(11)15-16(18)13-8-4-5-9-14(13)20-17(15)19-10/h2-9H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9032 kcal/mol

Physical Properties
Molecular Weight: 262.264 g/mol	logS: -5.63929	SlogP: 3.6314	Reactive groups: 1

Topological Properties
Globularity: 0.00891115	Sterimol/B1: 2.097	Sterimol/B2: 2.49973	Sterimol/B3: 2.94459
Sterimol/B4: 7.57052	Sterimol/L: 14.1095

Surface and Volume Properties
Accessible surface: 453.999	Positive charged surface: 236.847	Negative charged surface: 217.152	Volume: 242.25
Hydrophobic surface: 392.844	Hydrophilic surface: 61.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.