MMsINC Database Search


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MMsINC code: MMs02309405

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

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

InChI:

InChI=1/C10H10O3/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6,11H,1H3,(H,12,13)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1566 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.5151	SlogP: 1.8801	Reactive groups: 0

Topological Properties
Globularity: 0.106434	Sterimol/B1: 2.43943	Sterimol/B2: 3.48231	Sterimol/B3: 3.59982
Sterimol/B4: 4.47193	Sterimol/L: 10.9883

Surface and Volume Properties
Accessible surface: 369.361	Positive charged surface: 226.371	Negative charged surface: 142.991	Volume: 170.25
Hydrophobic surface: 242.688	Hydrophilic surface: 126.673

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.