MMsINC Database Search


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MMsINC code: MMs03249894

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5511 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.31069	SlogP: 1.9607	Reactive groups: 1

Topological Properties
Globularity: 0.183147	Sterimol/B1: 1.969	Sterimol/B2: 2.86668	Sterimol/B3: 4.35439
Sterimol/B4: 5.82158	Sterimol/L: 12.1451

Surface and Volume Properties
Accessible surface: 378.21	Positive charged surface: 197.156	Negative charged surface: 181.054	Volume: 182.625
Hydrophobic surface: 270.41	Hydrophilic surface: 107.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.