MMsINC Database Search


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MMsINC code: MMs02227163

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

OC(C(O)(C#C)C)c1ccccc1

InChI:

InChI=1/C11H12O2/c1-3-11(2,13)10(12)9-7-5-4-6-8-9/h1,4-8,10,12-13H,2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5996 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.19922	SlogP: 1.19971	Reactive groups: 0

Topological Properties
Globularity: 0.126577	Sterimol/B1: 2.23316	Sterimol/B2: 2.37108	Sterimol/B3: 4.08547
Sterimol/B4: 5.08556	Sterimol/L: 12.5868

Surface and Volume Properties
Accessible surface: 380.343	Positive charged surface: 193.342	Negative charged surface: 187.001	Volume: 183
Hydrophobic surface: 297.105	Hydrophilic surface: 83.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.