MMsINC Database Search


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MMsINC code: MMs00015254

Type: Neutral
Formula: C₁₄H₈O₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3861 kcal/mol

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

Topological Properties
Globularity: 0.0057098	Sterimol/B1: 2.1448	Sterimol/B2: 2.23829	Sterimol/B3: 3.83512
Sterimol/B4: 5.21383	Sterimol/L: 12.2172

Surface and Volume Properties
Accessible surface: 411.633	Positive charged surface: 230.411	Negative charged surface: 181.222	Volume: 211.625
Hydrophobic surface: 265.445	Hydrophilic surface: 146.188

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.