MMsINC Database Search


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MMsINC code: MMs00586814

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OC)cc(c2)C

InChI:

InChI=1/C15H16O3/c1-9-7-12(17-2)14-10-5-3-4-6-11(10)15(16)18-13(14)8-9/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0381 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.57105	SlogP: 3.25022	Reactive groups: 0

Topological Properties
Globularity: 0.0373195	Sterimol/B1: 2.94968	Sterimol/B2: 2.95663	Sterimol/B3: 4.26716
Sterimol/B4: 6.50653	Sterimol/L: 12.9767

Surface and Volume Properties
Accessible surface: 451.797	Positive charged surface: 324.312	Negative charged surface: 127.484	Volume: 236.125
Hydrophobic surface: 392.994	Hydrophilic surface: 58.803

Pharmacophoric Properties
Hydrogen bond donors: 0	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.