MMsINC Database Search


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MMsINC code: MMs02573380

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(O)=C1c1ccc(cc1)C

InChI:

InChI=1/C18H16O3/c1-10-4-6-13(7-5-10)18-16(20)15(19)14-9-11(2)8-12(3)17(14)21-18/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8892 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.33088	SlogP: 4.11376	Reactive groups: 1

Topological Properties
Globularity: 0.0318873	Sterimol/B1: 2.89587	Sterimol/B2: 3.00134	Sterimol/B3: 4.39144
Sterimol/B4: 5.6028	Sterimol/L: 16.0889

Surface and Volume Properties
Accessible surface: 526.739	Positive charged surface: 316.001	Negative charged surface: 210.738	Volume: 275.875
Hydrophobic surface: 448.112	Hydrophilic surface: 78.627

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.