MMsINC Database Search


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MMsINC code: MMs01984589

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(C)c1c(cc(cc1C=O)C)C=O

InChI:

InChI=1/C10H10O3/c1-7-3-8(5-11)10(13-2)9(4-7)6-12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5451 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.9214	SlogP: 1.62862	Reactive groups: 1

Topological Properties
Globularity: 0.0550413	Sterimol/B1: 2.36152	Sterimol/B2: 2.76338	Sterimol/B3: 5.2805
Sterimol/B4: 5.28194	Sterimol/L: 10.9549

Surface and Volume Properties
Accessible surface: 367.281	Positive charged surface: 239.167	Negative charged surface: 128.113	Volume: 174.125
Hydrophobic surface: 244.927	Hydrophilic surface: 122.354

Pharmacophoric Properties
Hydrogen bond donors: 0	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.