MMsINC Database Search


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MMsINC code: MMs02374603

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

Oc1ccc(cc1)\C=C\C(C=C)(C)C

InChI:

InChI=1/C13H16O/c1-4-13(2,3)10-9-11-5-7-12(14)8-6-11/h4-10,14H,1H2,2-3H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6545 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -4.47815	SlogP: 3.6176	Reactive groups: 0

Topological Properties
Globularity: 0.101585	Sterimol/B1: 2.58293	Sterimol/B2: 3.41271	Sterimol/B3: 4.51309
Sterimol/B4: 4.99049	Sterimol/L: 13.1234

Surface and Volume Properties
Accessible surface: 434.087	Positive charged surface: 258.497	Negative charged surface: 175.591	Volume: 210
Hydrophobic surface: 304.224	Hydrophilic surface: 129.863

Pharmacophoric Properties
Hydrogen bond donors: 1	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.