MMsINC Database Search


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MMsINC code: MMs03507371

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

O1C(C=C(CC1C)C)c1ccccc1

InChI:

InChI=1/C13H16O/c1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12/h3-7,9,11,13H,8H2,1-2H3/t11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4488 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -2.69527	SlogP: 3.5783	Reactive groups: 0

Topological Properties
Globularity: 0.183816	Sterimol/B1: 2.48245	Sterimol/B2: 3.20065	Sterimol/B3: 3.85527
Sterimol/B4: 6.43691	Sterimol/L: 11.7898

Surface and Volume Properties
Accessible surface: 411.545	Positive charged surface: 270.689	Negative charged surface: 140.856	Volume: 206
Hydrophobic surface: 375.928	Hydrophilic surface: 35.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.