MMsINC Database Search


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MMsINC code: MMs03175719

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C(C=C)c1ccccc1)C(=O)C

InChI:

InChI=1/C11H12O2/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3-8,11H,1H2,2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9159 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.2702	SlogP: 2.5723	Reactive groups: 0

Topological Properties
Globularity: 0.186905	Sterimol/B1: 2.35466	Sterimol/B2: 3.33435	Sterimol/B3: 3.82755
Sterimol/B4: 5.91559	Sterimol/L: 11.7629

Surface and Volume Properties
Accessible surface: 397.652	Positive charged surface: 221.635	Negative charged surface: 176.016	Volume: 184.25
Hydrophobic surface: 321.607	Hydrophilic surface: 76.045

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.