MMsINC Database Search


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MMsINC code: MMs00853921

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1c2c(ccc(OC)c2C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C13H12O4/c1-7-6-11(15)17-13-9(7)4-5-10(16-3)12(13)8(2)14/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6986 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.46405	SlogP: 2.2201	Reactive groups: 0

Topological Properties
Globularity: 0.0525239	Sterimol/B1: 2.71221	Sterimol/B2: 2.71824	Sterimol/B3: 3.61972
Sterimol/B4: 6.61835	Sterimol/L: 12.0918

Surface and Volume Properties
Accessible surface: 436.282	Positive charged surface: 264.863	Negative charged surface: 171.419	Volume: 216
Hydrophobic surface: 336.096	Hydrophilic surface: 100.186

Pharmacophoric Properties
Hydrogen bond donors: 0	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.