MMsINC Database Search


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MMsINC code: MMs00694940

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2c(ccc(OCC=C)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1573 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.64801	SlogP: 2.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0182947	Sterimol/B1: 2.0289	Sterimol/B2: 2.60235	Sterimol/B3: 2.61693
Sterimol/B4: 6.4446	Sterimol/L: 14.6186

Surface and Volume Properties
Accessible surface: 437.492	Positive charged surface: 241.016	Negative charged surface: 196.477	Volume: 208.625
Hydrophobic surface: 304.789	Hydrophilic surface: 132.703

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.