MMsINC Database Search


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MMsINC code: MMs03322884

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)=38.4459 kcal/mol

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

Topological Properties
Globularity: 0.0310312	Sterimol/B1: 2.46491	Sterimol/B2: 3.5108	Sterimol/B3: 3.69695
Sterimol/B4: 4.06079	Sterimol/L: 15.2824

Surface and Volume Properties
Accessible surface: 431.113	Positive charged surface: 298.143	Negative charged surface: 132.97	Volume: 193.5
Hydrophobic surface: 373.038	Hydrophilic surface: 58.075

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.