MMsINC Database Search


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MMsINC code: MMs02416141

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O(C\C=C/COC)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-12-9-5-6-10-13-11-7-3-2-4-8-11/h2-8H,9-10H2,1H3/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5787 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.08372	SlogP: 2.268	Reactive groups: 0

Topological Properties
Globularity: 0.0365667	Sterimol/B1: 2.7359	Sterimol/B2: 2.75324	Sterimol/B3: 3.1909
Sterimol/B4: 5.78879	Sterimol/L: 13.897

Surface and Volume Properties
Accessible surface: 424.863	Positive charged surface: 285.707	Negative charged surface: 139.157	Volume: 191.625
Hydrophobic surface: 368.637	Hydrophilic surface: 56.226

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.