MMsINC Database Search


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MMsINC code: MMs00826787

Type: Neutral
Formula: C₁₅H₁₄O₅

SMILES:

o1cccc1C(OCc1ccc(cc1)C(OCC)=O)=O

InChI:

InChI=1/C15H14O5/c1-2-18-14(16)12-7-5-11(6-8-12)10-20-15(17)13-4-3-9-19-13/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2026 kcal/mol

Physical Properties
Molecular Weight: 274.272 g/mol	logS: -3.99502	SlogP: 3.0797	Reactive groups: 0

Topological Properties
Globularity: 0.0535499	Sterimol/B1: 2.89005	Sterimol/B2: 3.23073	Sterimol/B3: 4.43117
Sterimol/B4: 5.43108	Sterimol/L: 18.3125

Surface and Volume Properties
Accessible surface: 542.646	Positive charged surface: 311.744	Negative charged surface: 230.902	Volume: 256.5
Hydrophobic surface: 419.75	Hydrophilic surface: 122.896

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.