MMsINC Database Search


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MMsINC code: MMs03807849

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1c2c(cccc2)C(O)=C(C(C2CC2)c2ccccc2)C1=O

InChI:

InChI=1/C19H16O3/c20-18-14-8-4-5-9-15(14)22-19(21)17(18)16(13-10-11-13)12-6-2-1-3-7-12/h1-9,13,16,20H,10-11H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.821 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.72766	SlogP: 4.0685	Reactive groups: 0

Topological Properties
Globularity: 0.100167	Sterimol/B1: 2.47229	Sterimol/B2: 3.4857	Sterimol/B3: 4.13454
Sterimol/B4: 8.58012	Sterimol/L: 13.1993

Surface and Volume Properties
Accessible surface: 505.598	Positive charged surface: 312.854	Negative charged surface: 192.744	Volume: 281.875
Hydrophobic surface: 419.583	Hydrophilic surface: 86.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.