MMsINC Database Search


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MMsINC code: MMs00052786

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1c(ccc1C)-c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4841 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -4.07383	SlogP: 3.04162	Reactive groups: 0

Topological Properties
Globularity: 0.00730612	Sterimol/B1: 2.37604	Sterimol/B2: 2.51227	Sterimol/B3: 3.04251
Sterimol/B4: 4.81354	Sterimol/L: 15.6623

Surface and Volume Properties
Accessible surface: 450.638	Positive charged surface: 278.535	Negative charged surface: 172.103	Volume: 213.625
Hydrophobic surface: 403.37	Hydrophilic surface: 47.268

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.