MMsINC Database Search


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MMsINC code: MMs02374972

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)C)/C

InChI:

InChI=1/C11H12O2/c1-8(9(2)12)7-10-3-5-11(13)6-4-10/h3-7,13H,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8973 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -1.85797	SlogP: 2.3845	Reactive groups: 1

Topological Properties
Globularity: 0.0762703	Sterimol/B1: 2.35425	Sterimol/B2: 2.76813	Sterimol/B3: 3.60849
Sterimol/B4: 5.10854	Sterimol/L: 11.5699

Surface and Volume Properties
Accessible surface: 383.22	Positive charged surface: 235.307	Negative charged surface: 147.913	Volume: 181.25
Hydrophobic surface: 312.027	Hydrophilic surface: 71.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.