MMsINC Database Search


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MMsINC code: MMs02467284

Type: Neutral
Formula: C₁₄H₁₆O₅

SMILES:

O1C2C3(C(CC=CC3CC1=O)C(=O)C=C2OC)CO

InChI:

InChI=1/C14H16O5/c1-18-11-6-10(16)9-4-2-3-8-5-12(17)19-13(11)14(8,9)7-15/h2-3,6,8-9,13,15H,4-5,7H2,1H3/t8-,9-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4903 kcal/mol

Physical Properties
Molecular Weight: 264.277 g/mol	logS: -0.89978	SlogP: 0.5859	Reactive groups: 1

Topological Properties
Globularity: 0.337077	Sterimol/B1: 4.10864	Sterimol/B2: 4.3081	Sterimol/B3: 4.40949
Sterimol/B4: 5.36725	Sterimol/L: 11.0587

Surface and Volume Properties
Accessible surface: 420.764	Positive charged surface: 282.419	Negative charged surface: 138.345	Volume: 235.25
Hydrophobic surface: 258.33	Hydrophilic surface: 162.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.