MMsINC Database Search


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MMsINC code: MMs01307044

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

Oc1c(cc(cc1C=O)C(C)C)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6547 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.53951	SlogP: 2.1406	Reactive groups: 1

Topological Properties
Globularity: 0.126334	Sterimol/B1: 2.38193	Sterimol/B2: 4.74261	Sterimol/B3: 4.86562
Sterimol/B4: 4.94695	Sterimol/L: 10.8649

Surface and Volume Properties
Accessible surface: 392.915	Positive charged surface: 266.714	Negative charged surface: 126.201	Volume: 188.375
Hydrophobic surface: 206.077	Hydrophilic surface: 186.838

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.