MMsINC Database Search


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MMsINC code: MMs03091152

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

Oc1c2c(ccc1CO)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1139 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.29407	SlogP: 1.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0069313	Sterimol/B1: 2.27884	Sterimol/B2: 2.47039	Sterimol/B3: 4.17503
Sterimol/B4: 4.5862	Sterimol/L: 14.5465

Surface and Volume Properties
Accessible surface: 434.192	Positive charged surface: 255.493	Negative charged surface: 178.7	Volume: 226.375
Hydrophobic surface: 277.331	Hydrophilic surface: 156.861

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.