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MMsINC code: MMs00466593

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O=C1C=2C(=CC(CCC=2C)C(C(O)=O)C)C(=C1)C

InChI:

InChI=1/C15H18O3/c1-8-4-5-11(10(3)15(17)18)7-12-9(2)6-13(16)14(8)12/h6-7,10-11H,4-5H2,1-3H3,(H,17,18)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4149 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.96361	SlogP: 2.889	Reactive groups: 1

Topological Properties
Globularity: 0.0651445	Sterimol/B1: 2.53882	Sterimol/B2: 2.96385	Sterimol/B3: 3.07342
Sterimol/B4: 8.10603	Sterimol/L: 12.3761

Surface and Volume Properties
Accessible surface: 448.491	Positive charged surface: 283.745	Negative charged surface: 160.131	Volume: 241.875
Hydrophobic surface: 310.946	Hydrophilic surface: 137.545

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

MMs00466594
AURORAFEINCHEMIE-ZINC04073789