MMsINC Database Search


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MMsINC code: MMs02999151

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

O=C(C(C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16O/c1-15(2,3)14(16)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7498 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -4.18034	SlogP: 4.0686	Reactive groups: 0

Topological Properties
Globularity: 0.0631937	Sterimol/B1: 3.07323	Sterimol/B2: 3.5502	Sterimol/B3: 3.6795
Sterimol/B4: 5.08282	Sterimol/L: 13.5693

Surface and Volume Properties
Accessible surface: 427.648	Positive charged surface: 240.867	Negative charged surface: 176.548	Volume: 226.375
Hydrophobic surface: 351.101	Hydrophilic surface: 76.547

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.