MMsINC Database Search


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

MMsINC code: MMs02901284

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

Oc1c(cccc1O)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H10O4/c17-13-7-3-4-9(14(13)18)8-12-15(19)10-5-1-2-6-11(10)16(12)20/h1-8,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3299 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -3.70295	SlogP: 2.5604	Reactive groups: 1

Topological Properties
Globularity: 0.0434285	Sterimol/B1: 3.04747	Sterimol/B2: 3.27321	Sterimol/B3: 4.07681
Sterimol/B4: 4.64499	Sterimol/L: 14.756

Surface and Volume Properties
Accessible surface: 466.071	Positive charged surface: 255.964	Negative charged surface: 210.107	Volume: 240.375
Hydrophobic surface: 308.671	Hydrophilic surface: 157.4

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: no related molecules available.