MMsINC Database Search


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MMsINC code: MMs03246824

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O(CC#C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H16O/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h1,6-9H,10H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1399 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -4.37349	SlogP: 2.99611	Reactive groups: 0

Topological Properties
Globularity: 0.0686092	Sterimol/B1: 2.37528	Sterimol/B2: 3.51059	Sterimol/B3: 4.114
Sterimol/B4: 4.87395	Sterimol/L: 14.6138

Surface and Volume Properties
Accessible surface: 436.247	Positive charged surface: 242.69	Negative charged surface: 193.558	Volume: 211.375
Hydrophobic surface: 346.857	Hydrophilic surface: 89.39

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.