MMsINC Database Search


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MMsINC code: MMs02215539

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

O1c2c(ccc3c2cccc3O)C(=CC1=O)C

InChI:

InChI=1/C14H10O3/c1-8-7-13(16)17-14-9(8)5-6-10-11(14)3-2-4-12(10)15/h2-7,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2253 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -4.61733	SlogP: 2.8677	Reactive groups: 0

Topological Properties
Globularity: 0.0101552	Sterimol/B1: 2.35868	Sterimol/B2: 2.39082	Sterimol/B3: 3.01612
Sterimol/B4: 6.41073	Sterimol/L: 12.4528

Surface and Volume Properties
Accessible surface: 412.919	Positive charged surface: 216.125	Negative charged surface: 185.723	Volume: 207.875
Hydrophobic surface: 308.425	Hydrophilic surface: 104.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.