MMsINC Database Search


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MMsINC code: MMs03281282

Type: Neutral
Formula: C₁₃H₁₆O₂

SMILES:

O1C(OCCC1\C=C\C)c1ccccc1

InChI:

InChI=1/C13H16O2/c1-2-6-12-9-10-14-13(15-12)11-7-4-3-5-8-11/h2-8,12-13H,9-10H2,1H3/b6-2+/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7091 kcal/mol

Physical Properties
Molecular Weight: 204.269 g/mol	logS: -2.70169	SlogP: 3.1623	Reactive groups: 0

Topological Properties
Globularity: 0.152757	Sterimol/B1: 2.12589	Sterimol/B2: 2.75556	Sterimol/B3: 4.32893
Sterimol/B4: 6.68156	Sterimol/L: 13.4347

Surface and Volume Properties
Accessible surface: 440.846	Positive charged surface: 291.016	Negative charged surface: 149.83	Volume: 217
Hydrophobic surface: 409.373	Hydrophilic surface: 31.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.