MMsINC Database Search


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MMsINC code: MMs00094222

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1CCCCC1

InChI:

InChI=1/C15H18O3/c16-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)18-9-8-17-13/h6-7,10-11H,1-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9852 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.79391	SlogP: 3.2208	Reactive groups: 0

Topological Properties
Globularity: 0.059546	Sterimol/B1: 2.83753	Sterimol/B2: 3.11343	Sterimol/B3: 3.71769
Sterimol/B4: 4.89668	Sterimol/L: 15.0362

Surface and Volume Properties
Accessible surface: 461.607	Positive charged surface: 340.191	Negative charged surface: 121.416	Volume: 244
Hydrophobic surface: 415.516	Hydrophilic surface: 46.091

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.