MMsINC Database Search


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MMsINC code: MMs00254947

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C)c1cc(cc(CC=C)c1O)C=O

InChI:

InChI=1/C11H12O3/c1-3-4-9-5-8(7-12)6-10(14-2)11(9)13/h3,5-7,13H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6438 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.23758	SlogP: 1.94177	Reactive groups: 1

Topological Properties
Globularity: 0.0695454	Sterimol/B1: 2.80694	Sterimol/B2: 2.95834	Sterimol/B3: 3.22821
Sterimol/B4: 6.58394	Sterimol/L: 12.0238

Surface and Volume Properties
Accessible surface: 407.111	Positive charged surface: 278.103	Negative charged surface: 129.008	Volume: 193
Hydrophobic surface: 253.169	Hydrophilic surface: 153.942

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.