MMsINC Database Search


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MMsINC code: MMs00703641

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C15H18O3/c1-4-5-6-12-9(2)11-7-8-13(16)10(3)14(11)18-15(12)17/h7-8,16H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8004 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.46253	SlogP: 3.58332	Reactive groups: 0

Topological Properties
Globularity: 0.0570462	Sterimol/B1: 2.24114	Sterimol/B2: 3.85518	Sterimol/B3: 4.42982
Sterimol/B4: 4.84787	Sterimol/L: 15.1858

Surface and Volume Properties
Accessible surface: 483.518	Positive charged surface: 314.07	Negative charged surface: 169.448	Volume: 245.625
Hydrophobic surface: 367.653	Hydrophilic surface: 115.865

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.