MMsINC Database Search


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MMsINC code: MMs00050335

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC=C)c1cccc(O)c1C(=O)C

InChI:

InChI=1/C11H12O3/c1-3-7-14-10-6-4-5-9(13)11(10)8(2)12/h3-6,13H,1,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0739 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.88181	SlogP: 2.1596	Reactive groups: 0

Topological Properties
Globularity: 0.072044	Sterimol/B1: 2.28119	Sterimol/B2: 2.435	Sterimol/B3: 4.03971
Sterimol/B4: 7.69469	Sterimol/L: 12.3361

Surface and Volume Properties
Accessible surface: 416.782	Positive charged surface: 241.583	Negative charged surface: 175.199	Volume: 191.875
Hydrophobic surface: 279.059	Hydrophilic surface: 137.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.