MMsINC Database Search


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MMsINC code: MMs02291412

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1c2cc(CC(C)=C)c(O)cc2OC1

InChI:

InChI=1/C11H12O3/c1-7(2)3-8-4-10-11(5-9(8)12)14-6-13-10/h4-5,12H,1,3,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6484 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.46659	SlogP: 2.23947	Reactive groups: 0

Topological Properties
Globularity: 0.094534	Sterimol/B1: 2.05715	Sterimol/B2: 2.53023	Sterimol/B3: 3.97246
Sterimol/B4: 5.81226	Sterimol/L: 11.8278

Surface and Volume Properties
Accessible surface: 385.344	Positive charged surface: 256.316	Negative charged surface: 129.028	Volume: 186.5
Hydrophobic surface: 269.232	Hydrophilic surface: 116.112

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.