MMsINC Database Search


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MMsINC code: MMs00724271

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(C(=CC1=O)C)c(OCCCC)cc(c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.653 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.6699	SlogP: 3.49622	Reactive groups: 0

Topological Properties
Globularity: 0.0260093	Sterimol/B1: 2.38029	Sterimol/B2: 2.51502	Sterimol/B3: 5.01525
Sterimol/B4: 5.96009	Sterimol/L: 14.7651

Surface and Volume Properties
Accessible surface: 487.732	Positive charged surface: 316.445	Negative charged surface: 171.286	Volume: 251.25
Hydrophobic surface: 399.881	Hydrophilic surface: 87.851

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.