MMsINC Database Search


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MMsINC code: MMs00624786

Type: Neutral
Formula: C₁₄H₈O₃

SMILES:

O1C=C(C=O)C(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C14H8O3/c15-7-10-8-17-12-6-5-9-3-1-2-4-11(9)13(12)14(10)16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0259 kcal/mol

Physical Properties
Molecular Weight: 224.215 g/mol	logS: -4.40181	SlogP: 2.4977	Reactive groups: 1

Topological Properties
Globularity: 1.54475e-07	Sterimol/B1: 2.09902	Sterimol/B2: 2.09953	Sterimol/B3: 3.51301
Sterimol/B4: 5.94222	Sterimol/L: 12.7163

Surface and Volume Properties
Accessible surface: 405.673	Positive charged surface: 206.406	Negative charged surface: 188.197	Volume: 204.75
Hydrophobic surface: 316.543	Hydrophilic surface: 89.13

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.