MMsINC Database Search


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MMsINC code: MMs02361981

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

Oc1cc(ccc1)\C=C\C(OCC)=O

InChI:

InChI=1/C11H12O3/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-8,12H,2H2,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7523 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.23769	SlogP: 1.9685	Reactive groups: 0

Topological Properties
Globularity: 0.0101288	Sterimol/B1: 2.39552	Sterimol/B2: 2.44589	Sterimol/B3: 3.65604
Sterimol/B4: 4.22217	Sterimol/L: 14.9686

Surface and Volume Properties
Accessible surface: 424.642	Positive charged surface: 254.982	Negative charged surface: 169.66	Volume: 192.25
Hydrophobic surface: 306.728	Hydrophilic surface: 117.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.