MMsINC Database Search


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MMsINC code: MMs02825344

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

O1c2c(ccc3occ(c23)C)C(=CC1=O)C

InChI:

InChI=1/C13H10O3/c1-7-5-11(14)16-13-9(7)3-4-10-12(13)8(2)6-15-10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3138 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -4.7072	SlogP: 3.06352	Reactive groups: 0

Topological Properties
Globularity: 0.0167807	Sterimol/B1: 2.37708	Sterimol/B2: 2.51859	Sterimol/B3: 4.66015
Sterimol/B4: 5.70123	Sterimol/L: 11.9767

Surface and Volume Properties
Accessible surface: 399.709	Positive charged surface: 211.372	Negative charged surface: 182.226	Volume: 201.125
Hydrophobic surface: 331.351	Hydrophilic surface: 68.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.