MMsINC Database Search


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MMsINC code: MMs00612318

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(OCC(OC)=O)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C15H16O5/c1-8-9(2)15(17)20-14-10(3)12(6-5-11(8)14)19-7-13(16)18-4/h5-6H,7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3652 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.73737	SlogP: 2.25922	Reactive groups: 1

Topological Properties
Globularity: 0.0135054	Sterimol/B1: 2.00075	Sterimol/B2: 2.37794	Sterimol/B3: 2.52836
Sterimol/B4: 6.88407	Sterimol/L: 16.7067

Surface and Volume Properties
Accessible surface: 512.458	Positive charged surface: 340.346	Negative charged surface: 172.112	Volume: 258.875
Hydrophobic surface: 409.468	Hydrophilic surface: 102.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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.