MMsINC Database Search


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MMsINC code: MMs00748833

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(ccc(OC)c2C)C(=CC1=O)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0254 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.85791	SlogP: 3.49622	Reactive groups: 0

Topological Properties
Globularity: 0.0632273	Sterimol/B1: 2.16252	Sterimol/B2: 3.25324	Sterimol/B3: 4.19179
Sterimol/B4: 7.6886	Sterimol/L: 13.6566

Surface and Volume Properties
Accessible surface: 488.976	Positive charged surface: 343.213	Negative charged surface: 145.763	Volume: 251.625
Hydrophobic surface: 400.598	Hydrophilic surface: 88.378

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.