MMsINC Database Search


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MMsINC code: MMs02227165

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9226 kcal/mol

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

Topological Properties
Globularity: 0.129413	Sterimol/B1: 2.37356	Sterimol/B2: 2.41775	Sterimol/B3: 4.55976
Sterimol/B4: 5.0642	Sterimol/L: 12.5653

Surface and Volume Properties
Accessible surface: 378.999	Positive charged surface: 192.042	Negative charged surface: 186.957	Volume: 183
Hydrophobic surface: 291.398	Hydrophilic surface: 87.601

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.