MMsINC Database Search


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MMsINC code: MMs02471909

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1c2c(OC(O)C1(C)C)cccc2

InChI:

InChI=1/C10H12O3/c1-10(2)9(11)12-7-5-3-4-6-8(7)13-10/h3-6,9,11H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1812 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.96709	SlogP: 1.5548	Reactive groups: 0

Topological Properties
Globularity: 0.185228	Sterimol/B1: 1.969	Sterimol/B2: 3.22124	Sterimol/B3: 4.42436
Sterimol/B4: 4.82779	Sterimol/L: 11.0334

Surface and Volume Properties
Accessible surface: 364.429	Positive charged surface: 230.415	Negative charged surface: 134.013	Volume: 174.25
Hydrophobic surface: 268.27	Hydrophilic surface: 96.159

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

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.