MMsINC Database Search


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MMsINC code: MMs01987650

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OCCC)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C19H18O3/c1-3-11-21-17-10-9-15-16(14-7-5-4-6-8-14)12-18(20)22-19(15)13(17)2/h4-10,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7055 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.28832	SlogP: 3.95181	Reactive groups: 0

Topological Properties
Globularity: 0.0463146	Sterimol/B1: 2.8066	Sterimol/B2: 3.24633	Sterimol/B3: 3.58335
Sterimol/B4: 8.25736	Sterimol/L: 15.4712

Surface and Volume Properties
Accessible surface: 558.394	Positive charged surface: 350.028	Negative charged surface: 208.366	Volume: 293.25
Hydrophobic surface: 474.35	Hydrophilic surface: 84.044

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.