MMsINC Database Search


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MMsINC code: MMs02265933

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2c(C=C(CC=C)C1=O)cccc2OC

InChI:

InChI=1/C13H12O3/c1-3-5-10-8-9-6-4-7-11(15-2)12(9)16-13(10)14/h3-4,6-8H,1,5H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3853 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.83602	SlogP: 2.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0435618	Sterimol/B1: 2.53071	Sterimol/B2: 3.0083	Sterimol/B3: 3.0752
Sterimol/B4: 6.37368	Sterimol/L: 13.273

Surface and Volume Properties
Accessible surface: 437.096	Positive charged surface: 283.581	Negative charged surface: 153.515	Volume: 211.625
Hydrophobic surface: 330.802	Hydrophilic surface: 106.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.