MMsINC Database Search


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MMsINC code: MMs02321801

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7074 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.37524	SlogP: 3.6526	Reactive groups: 0

Topological Properties
Globularity: 0.0250932	Sterimol/B1: 2.42324	Sterimol/B2: 3.57834	Sterimol/B3: 4.05118
Sterimol/B4: 5.75735	Sterimol/L: 14.7848

Surface and Volume Properties
Accessible surface: 469.061	Positive charged surface: 279.916	Negative charged surface: 178.043	Volume: 238.25
Hydrophobic surface: 399.735	Hydrophilic surface: 69.326

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.