MMsINC Database Search


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MMsINC code: MMs00448969

Type: Neutral
Formula: C₁₃H₆O₃

SMILES:

O=C1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C13H6O3/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1789 kcal/mol

Physical Properties
Molecular Weight: 210.188 g/mol	logS: -4.35277	SlogP: 1.7879	Reactive groups: 0

Topological Properties
Globularity: 0.0159875	Sterimol/B1: 2.27034	Sterimol/B2: 2.45194	Sterimol/B3: 2.63181
Sterimol/B4: 7.26158	Sterimol/L: 10.321

Surface and Volume Properties
Accessible surface: 371.145	Positive charged surface: 153.006	Negative charged surface: 207.318	Volume: 185.875
Hydrophobic surface: 238.64	Hydrophilic surface: 132.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.