MMsINC Database Search


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MMsINC code: MMs02361275

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1cc(cc(OC)c1O)\C=C\C

InChI:

InChI=1/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4107 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.55078	SlogP: 2.4425	Reactive groups: 0

Topological Properties
Globularity: 0.0289563	Sterimol/B1: 2.16423	Sterimol/B2: 2.38413	Sterimol/B3: 2.49272
Sterimol/B4: 7.98606	Sterimol/L: 12.3057

Surface and Volume Properties
Accessible surface: 424.781	Positive charged surface: 317.607	Negative charged surface: 107.174	Volume: 198.25
Hydrophobic surface: 344.43	Hydrophilic surface: 80.351

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.