MMsINC Database Search


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MMsINC code: MMs00003521

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(O)=CC1=O

InChI:

InChI=1/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.969 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -3.39292	SlogP: 2.12134	Reactive groups: 0

Topological Properties
Globularity: 0.0191059	Sterimol/B1: 2.10156	Sterimol/B2: 2.40745	Sterimol/B3: 2.51195
Sterimol/B4: 5.72899	Sterimol/L: 11.0372

Surface and Volume Properties
Accessible surface: 376.389	Positive charged surface: 212.879	Negative charged surface: 163.51	Volume: 178.625
Hydrophobic surface: 266.255	Hydrophilic surface: 110.134

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