MMsINC Database Search


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MMsINC code: MMs00015682

Type: Neutral
Formula: C₁₄H₈O₄

SMILES:

Oc1c2c(ccc1O)C(=O)c1c(cccc1)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2195 kcal/mol

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

Topological Properties
Globularity: 0.00487739	Sterimol/B1: 2.0977	Sterimol/B2: 2.35084	Sterimol/B3: 4.0774
Sterimol/B4: 4.6986	Sterimol/L: 12.9653

Surface and Volume Properties
Accessible surface: 417.232	Positive charged surface: 227.112	Negative charged surface: 190.119	Volume: 211.5
Hydrophobic surface: 261.996	Hydrophilic surface: 155.236

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.