MMsINC Database Search


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MMsINC code: MMs02392280

Type: Neutral
Formula: C₉H₈O₃

SMILES:

Oc1ccc(cc1)\C=C/C(O)=O

InChI:

InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2911 kcal/mol

Physical Properties
Molecular Weight: 164.16 g/mol	logS: -1.49815	SlogP: 1.49	Reactive groups: 0

Topological Properties
Globularity: 0.0806418	Sterimol/B1: 2.097	Sterimol/B2: 3.09341	Sterimol/B3: 3.37146
Sterimol/B4: 4.54313	Sterimol/L: 10.8749

Surface and Volume Properties
Accessible surface: 342.172	Positive charged surface: 199.779	Negative charged surface: 142.393	Volume: 151.125
Hydrophobic surface: 210.463	Hydrophilic surface: 131.709

Pharmacophoric Properties
Hydrogen bond donors: 3	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.