MMsINC Database Search


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MMsINC code: MMs00015300

Type: Neutral
Formula: C₁₄H₈O₄

SMILES:

Oc1cc2c(cc1)C(=O)c1c(ccc(O)c1)C2=O

InChI:

InChI=1/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3447 kcal/mol

Physical Properties
Molecular Weight: 240.214 g/mol	logS: -3.1611	SlogP: 1.8732	Reactive groups: 0

Topological Properties
Globularity: 0.0103392	Sterimol/B1: 2.15014	Sterimol/B2: 2.62647	Sterimol/B3: 3.29055
Sterimol/B4: 5.42536	Sterimol/L: 13.4502

Surface and Volume Properties
Accessible surface: 419.337	Positive charged surface: 224.113	Negative charged surface: 195.224	Volume: 209.5
Hydrophobic surface: 244.24	Hydrophilic surface: 175.097

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

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Ions/Tautomers related molecules: no related molecules available.