MMsINC Database Search


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MMsINC code: MMs02759649

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O1c2c(CC(O)C1(C)C)cc1C=CC(Oc1c2)=O

InChI:

InChI=1/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6613 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.45713	SlogP: 1.69317	Reactive groups: 0

Topological Properties
Globularity: 0.0715669	Sterimol/B1: 1.969	Sterimol/B2: 3.61145	Sterimol/B3: 4.38794
Sterimol/B4: 4.73065	Sterimol/L: 13.4317

Surface and Volume Properties
Accessible surface: 431.084	Positive charged surface: 265.25	Negative charged surface: 165.834	Volume: 226.5
Hydrophobic surface: 285.661	Hydrophilic surface: 145.423

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.