MMsINC Database Search


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MMsINC code: MMs02263662

Type: Neutral
Formula: C₁₄H₈O₃

SMILES:

Oc1c2c(cc3c1cccc3)C(=O)C=CC2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2293 kcal/mol

Physical Properties
Molecular Weight: 224.215 g/mol	logS: -4.16529	SlogP: 2.4806	Reactive groups: 1

Topological Properties
Globularity: 0.00332769	Sterimol/B1: 2.12517	Sterimol/B2: 2.17597	Sterimol/B3: 3.69691
Sterimol/B4: 5.26488	Sterimol/L: 12.2235

Surface and Volume Properties
Accessible surface: 396.082	Positive charged surface: 190.547	Negative charged surface: 194.464	Volume: 203.625
Hydrophobic surface: 282.169	Hydrophilic surface: 113.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.