MMsINC Database Search


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MMsINC code: MMs02111136

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC#C)c1cc(ccc1OC)CO

InChI:

InChI=1/C11H12O3/c1-3-6-14-11-7-9(8-12)4-5-10(11)13-2/h1,4-5,7,12H,6,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0293 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.17531	SlogP: 1.46591	Reactive groups: 0

Topological Properties
Globularity: 0.0425901	Sterimol/B1: 2.28338	Sterimol/B2: 2.54257	Sterimol/B3: 2.74863
Sterimol/B4: 8.39982	Sterimol/L: 12.5084

Surface and Volume Properties
Accessible surface: 432.012	Positive charged surface: 271.502	Negative charged surface: 160.51	Volume: 193.75
Hydrophobic surface: 323.307	Hydrophilic surface: 108.705

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.