MMsINC Database Search


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MMsINC code: MMs02283186

Type: Neutral
Formula: C₁₃H₁₄O

SMILES:

O=C1C=C(CC1(C)C)c1ccccc1

InChI:

InChI=1/C13H14O/c1-13(2)9-11(8-12(13)14)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8513 kcal/mol

Physical Properties
Molecular Weight: 186.254 g/mol	logS: -2.52142	SlogP: 3.069	Reactive groups: 1

Topological Properties
Globularity: 0.106004	Sterimol/B1: 2.42695	Sterimol/B2: 2.76264	Sterimol/B3: 4.64321
Sterimol/B4: 4.7533	Sterimol/L: 12.3749

Surface and Volume Properties
Accessible surface: 406.509	Positive charged surface: 237.175	Negative charged surface: 169.334	Volume: 200
Hydrophobic surface: 333.416	Hydrophilic surface: 73.093

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.