MMsINC Database Search


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MMsINC code: MMs00590052

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1cccc1C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C13H12O3/c1-9-5-3-6-10(2)12(9)16-13(14)11-7-4-8-15-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8295 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.57145	SlogP: 3.11564	Reactive groups: 0

Topological Properties
Globularity: 0.0794329	Sterimol/B1: 2.24287	Sterimol/B2: 2.91431	Sterimol/B3: 3.95521
Sterimol/B4: 7.25846	Sterimol/L: 13.5674

Surface and Volume Properties
Accessible surface: 438.191	Positive charged surface: 225.252	Negative charged surface: 212.939	Volume: 213.625
Hydrophobic surface: 402.592	Hydrophilic surface: 35.599

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.