MMsINC Database Search


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MMsINC code: MMs02668995

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2c(C=CC1=O)ccc(OC)c2CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7042 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.97954	SlogP: 2.35587	Reactive groups: 0

Topological Properties
Globularity: 0.0732945	Sterimol/B1: 2.75421	Sterimol/B2: 3.14336	Sterimol/B3: 3.95571
Sterimol/B4: 6.64908	Sterimol/L: 12.2266

Surface and Volume Properties
Accessible surface: 433.545	Positive charged surface: 276.888	Negative charged surface: 156.658	Volume: 211.25
Hydrophobic surface: 329.583	Hydrophilic surface: 103.962

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.