MMsINC Database Search


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MMsINC code: MMs00677523

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(ccc(OCc3ccccc3C)c2)C(=CC1=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8989 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -5.90882	SlogP: 4.55282	Reactive groups: 0

Topological Properties
Globularity: 0.0177192	Sterimol/B1: 2.10201	Sterimol/B2: 2.47963	Sterimol/B3: 3.4812
Sterimol/B4: 7.12296	Sterimol/L: 16.333

Surface and Volume Properties
Accessible surface: 546.66	Positive charged surface: 311.25	Negative charged surface: 235.41	Volume: 294.25
Hydrophobic surface: 454.952	Hydrophilic surface: 91.708

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.