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MMsINC code: MMs02254818

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O=C1c2c(CC(C1CC(O)=O)c1ccccc1)c(ccc2)C

InChI:

InChI=1/C19H18O3/c1-12-6-5-9-14-15(12)10-16(13-7-3-2-4-8-13)17(19(14)22)11-18(20)21/h2-9,16-17H,10-11H2,1H3,(H,20,21)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9451 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -3.9992	SlogP: 3.60849	Reactive groups: 0

Topological Properties
Globularity: 0.184224	Sterimol/B1: 2.21259	Sterimol/B2: 2.91682	Sterimol/B3: 4.95786
Sterimol/B4: 8.80853	Sterimol/L: 14.1193

Surface and Volume Properties
Accessible surface: 509.875	Positive charged surface: 287.946	Negative charged surface: 221.929	Volume: 286.125
Hydrophobic surface: 392.882	Hydrophilic surface: 116.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02254819
NCID-ZINC01601946