MMsINC Database Search


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MMsINC code: MMs02176104

Type: Neutral
Formula: C₁₀H₁₀O₂

SMILES:

O(C(=O)C)C1Cc2c1cccc2

InChI:

InChI=1/C10H10O2/c1-7(11)12-10-6-8-4-2-3-5-9(8)10/h2-5,10H,6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8617 kcal/mol

Physical Properties
Molecular Weight: 162.188 g/mol	logS: -1.95784	SlogP: 1.94237	Reactive groups: 0

Topological Properties
Globularity: 0.0789375	Sterimol/B1: 2.31705	Sterimol/B2: 3.54564	Sterimol/B3: 3.79296
Sterimol/B4: 4.65538	Sterimol/L: 12.1488

Surface and Volume Properties
Accessible surface: 374.972	Positive charged surface: 174.744	Negative charged surface: 145.673	Volume: 166.125
Hydrophobic surface: 330.448	Hydrophilic surface: 44.524

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.