MMsINC Database Search


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MMsINC code: MMs02748272

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

O(C)c1c2c(c(cc1)C(OCC)=O)c(O)ccc2

InChI:

InChI=1/C14H14O4/c1-3-18-14(16)10-7-8-12(17-2)9-5-4-6-11(15)13(9)10/h4-8,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0854 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.66013	SlogP: 2.7307	Reactive groups: 0

Topological Properties
Globularity: 0.0397848	Sterimol/B1: 2.50592	Sterimol/B2: 3.27914	Sterimol/B3: 4.09767
Sterimol/B4: 6.84694	Sterimol/L: 14.1802

Surface and Volume Properties
Accessible surface: 467.665	Positive charged surface: 315.02	Negative charged surface: 141.538	Volume: 235.5
Hydrophobic surface: 382.956	Hydrophilic surface: 84.709

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.