MMsINC Database Search


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MMsINC code: MMs02956275

Type: Neutral
Formula: C₂₀H₁₂O₂

SMILES:

O=C1/C(/c2c(cccc2)C1=O)=C/c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H12O2/c21-19-17-11-4-3-10-16(17)18(20(19)22)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.611 kcal/mol

Physical Properties
Molecular Weight: 284.314 g/mol	logS: -6.30473	SlogP: 4.1458	Reactive groups: 1

Topological Properties
Globularity: 0.11046	Sterimol/B1: 2.16541	Sterimol/B2: 4.69561	Sterimol/B3: 4.83952
Sterimol/B4: 4.94218	Sterimol/L: 13.7599

Surface and Volume Properties
Accessible surface: 497.816	Positive charged surface: 240.987	Negative charged surface: 246.758	Volume: 275.5
Hydrophobic surface: 400.417	Hydrophilic surface: 97.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.