MMsINC Database Search


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MMsINC code: MMs02111127

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC#C)c1ccc(cc1OC)CO

InChI:

InChI=1/C11H12O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)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)=56.1879 kcal/mol

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

Topological Properties
Globularity: 0.0321782	Sterimol/B1: 2.39888	Sterimol/B2: 2.47509	Sterimol/B3: 2.88492
Sterimol/B4: 7.45424	Sterimol/L: 14.1148

Surface and Volume Properties
Accessible surface: 434.855	Positive charged surface: 274.698	Negative charged surface: 160.157	Volume: 195.5
Hydrophobic surface: 325.315	Hydrophilic surface: 109.54

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.