MMsINC Database Search


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MMsINC code: MMs02379786

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1C(O)(c2c(cccc2)C1=O)C(C)C

InChI:

InChI=1/C11H12O3/c1-7(2)11(13)9-6-4-3-5-8(9)10(12)14-11/h3-7,13H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2806 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.47318	SlogP: 1.9696	Reactive groups: 0

Topological Properties
Globularity: 0.229731	Sterimol/B1: 3.61779	Sterimol/B2: 3.94329	Sterimol/B3: 3.97364
Sterimol/B4: 5.21049	Sterimol/L: 11.1938

Surface and Volume Properties
Accessible surface: 374.092	Positive charged surface: 216.099	Negative charged surface: 157.993	Volume: 185.125
Hydrophobic surface: 242.135	Hydrophilic surface: 131.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.