MMsINC Database Search


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MMsINC code: MMs02281683

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O(C)c1cc2c(cc1OC)CC\C(=C\c1ccccc1)\C2=O

InChI:

InChI=1/C19H18O3/c1-21-17-11-14-8-9-15(10-13-6-4-3-5-7-13)19(20)16(14)12-18(17)22-2/h3-7,10-12H,8-9H2,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.463 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -4.4531	SlogP: 3.91627	Reactive groups: 1

Topological Properties
Globularity: 0.0514277	Sterimol/B1: 1.969	Sterimol/B2: 3.10649	Sterimol/B3: 3.80525
Sterimol/B4: 7.53534	Sterimol/L: 15.9413

Surface and Volume Properties
Accessible surface: 543.905	Positive charged surface: 372.366	Negative charged surface: 171.539	Volume: 293.375
Hydrophobic surface: 490.21	Hydrophilic surface: 53.695

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.