MMsINC Database Search


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MMsINC code: MMs01735667

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C(=O)C)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1752 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -3.21587	SlogP: 2.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0308364	Sterimol/B1: 2.89318	Sterimol/B2: 2.96161	Sterimol/B3: 3.71535
Sterimol/B4: 5.65114	Sterimol/L: 14.0753

Surface and Volume Properties
Accessible surface: 449.746	Positive charged surface: 291.91	Negative charged surface: 157.836	Volume: 208.625
Hydrophobic surface: 388.776	Hydrophilic surface: 60.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.