MMsINC Database Search


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MMsINC code: MMs03349042

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O1c2c(cccc2)C(O)=C(c2c(cccc2CC)CC)C1=O

InChI:

InChI=1/C19H18O3/c1-3-12-8-7-9-13(4-2)16(12)17-18(20)14-10-5-6-11-15(14)22-19(17)21/h5-11,20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.488 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -6.20085	SlogP: 4.15664	Reactive groups: 0

Topological Properties
Globularity: 0.179608	Sterimol/B1: 2.33445	Sterimol/B2: 3.68125	Sterimol/B3: 4.48447
Sterimol/B4: 8.87001	Sterimol/L: 14.2898

Surface and Volume Properties
Accessible surface: 504.502	Positive charged surface: 288.091	Negative charged surface: 216.411	Volume: 290.75
Hydrophobic surface: 402.418	Hydrophilic surface: 102.084

Pharmacophoric Properties
Hydrogen bond donors: 1	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.