MMsINC Database Search


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MMsINC code: MMs01251458

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1c(ccc1COc1cc(ccc1)C)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8769 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.9633	SlogP: 3.22002	Reactive groups: 0

Topological Properties
Globularity: 0.0713072	Sterimol/B1: 2.36387	Sterimol/B2: 2.6875	Sterimol/B3: 4.58143
Sterimol/B4: 5.76242	Sterimol/L: 15.9668

Surface and Volume Properties
Accessible surface: 508.064	Positive charged surface: 317.249	Negative charged surface: 190.815	Volume: 239.375
Hydrophobic surface: 437.808	Hydrophilic surface: 70.256

Pharmacophoric Properties
Hydrogen bond donors: 0	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.