MMsINC Database Search


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MMsINC code: MMs02311937

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CCC

InChI:

InChI=1/C15H16O2/c1-2-10-17-15(16)11-13-8-5-7-12-6-3-4-9-14(12)13/h3-9H,2,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8876 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.23494	SlogP: 3.33547	Reactive groups: 1

Topological Properties
Globularity: 0.064155	Sterimol/B1: 2.2029	Sterimol/B2: 4.29259	Sterimol/B3: 4.52825
Sterimol/B4: 5.31676	Sterimol/L: 14.7725

Surface and Volume Properties
Accessible surface: 471.863	Positive charged surface: 300.902	Negative charged surface: 163.61	Volume: 237.875
Hydrophobic surface: 418.452	Hydrophilic surface: 53.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.