MMsINC Database Search


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MMsINC code: MMs00042478

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

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

InChI:

InChI=1/C12H14O3/c1-7-4-8(13)5-10-11(7)9(14)6-12(2,3)15-10/h4-5,13H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3834 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.53732	SlogP: 2.44442	Reactive groups: 0

Topological Properties
Globularity: 0.119884	Sterimol/B1: 2.25991	Sterimol/B2: 3.27731	Sterimol/B3: 3.3877
Sterimol/B4: 6.56208	Sterimol/L: 11.141

Surface and Volume Properties
Accessible surface: 401.543	Positive charged surface: 254.252	Negative charged surface: 147.29	Volume: 199.5
Hydrophobic surface: 282.044	Hydrophilic surface: 119.499

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.