MMsINC Database Search


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MMsINC code: MMs00025738

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1CC(=Cc2cc(O)ccc12)C=O

InChI:

InChI=1/C10H8O3/c11-5-7-3-8-4-9(12)1-2-10(8)13-6-7/h1-5,12H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0646 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -1.74367	SlogP: 1.3669	Reactive groups: 1

Topological Properties
Globularity: 0.0198269	Sterimol/B1: 2.3659	Sterimol/B2: 2.72076	Sterimol/B3: 3.29675
Sterimol/B4: 4.57985	Sterimol/L: 11.7324

Surface and Volume Properties
Accessible surface: 356.203	Positive charged surface: 221.774	Negative charged surface: 134.429	Volume: 161.625
Hydrophobic surface: 219.144	Hydrophilic surface: 137.059

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.