MMsINC Database Search


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MMsINC code: MMs02175507

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C)c1cc(ccc1O)\C=C\C(=O)C

InChI:

InChI=1/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8617 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.8914	SlogP: 2.003	Reactive groups: 1

Topological Properties
Globularity: 0.014557	Sterimol/B1: 2.35446	Sterimol/B2: 2.41005	Sterimol/B3: 3.80399
Sterimol/B4: 4.84426	Sterimol/L: 13.3459

Surface and Volume Properties
Accessible surface: 412.917	Positive charged surface: 260.333	Negative charged surface: 152.584	Volume: 190.125
Hydrophobic surface: 314.832	Hydrophilic surface: 98.085

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.