MMsINC Database Search


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MMsINC code: MMs01825725

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1c2c(OCC1C(O)C)cccc2

InChI:

InChI=1/C10H12O3/c1-7(11)10-6-12-8-4-2-3-5-9(8)13-10/h2-5,7,10-11H,6H2,1H3/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1162 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.75915	SlogP: 1.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0526966	Sterimol/B1: 2.57372	Sterimol/B2: 2.64413	Sterimol/B3: 3.13381
Sterimol/B4: 5.27414	Sterimol/L: 11.8486

Surface and Volume Properties
Accessible surface: 371.178	Positive charged surface: 246.457	Negative charged surface: 124.722	Volume: 175
Hydrophobic surface: 294.264	Hydrophilic surface: 76.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.