MMsINC Database Search


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MMsINC code: MMs03481666

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C/C(/OC)=C\c1ccccc1)C

InChI:

InChI=1/C11H14O2/c1-12-9-11(13-2)8-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2169 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.09331	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0878805	Sterimol/B1: 2.47394	Sterimol/B2: 3.10985	Sterimol/B3: 4.17863
Sterimol/B4: 5.36817	Sterimol/L: 13.0016

Surface and Volume Properties
Accessible surface: 412.541	Positive charged surface: 302.036	Negative charged surface: 110.505	Volume: 192.875
Hydrophobic surface: 394.225	Hydrophilic surface: 18.316

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