MMsINC Database Search


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MMsINC code: MMs02258064

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O(C)c1cc(ccc1)\C=C\CC

InChI:

InChI=1/C11H14O/c1-3-4-6-10-7-5-8-11(9-10)12-2/h4-9H,3H2,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1483 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.37757	SlogP: 3.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0280285	Sterimol/B1: 2.45642	Sterimol/B2: 3.56419	Sterimol/B3: 3.63665
Sterimol/B4: 4.23109	Sterimol/L: 14.1626

Surface and Volume Properties
Accessible surface: 399.104	Positive charged surface: 271.922	Negative charged surface: 127.183	Volume: 183.875
Hydrophobic surface: 355.931	Hydrophilic surface: 43.173

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.