MMsINC Database Search


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MMsINC code: MMs00633021

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(C(=CC1=O)C)c(OC(C(OC)=O)C)cc(c2)C

InChI:

InChI=1/C15H16O5/c1-8-5-11(19-10(3)15(17)18-4)14-9(2)7-13(16)20-12(14)6-8/h5-7,10H,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7417 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.36108	SlogP: 2.25762	Reactive groups: 0

Topological Properties
Globularity: 0.0731402	Sterimol/B1: 1.97469	Sterimol/B2: 2.90444	Sterimol/B3: 4.10686
Sterimol/B4: 9.00759	Sterimol/L: 14.3709

Surface and Volume Properties
Accessible surface: 492.441	Positive charged surface: 318.918	Negative charged surface: 173.523	Volume: 259.375
Hydrophobic surface: 377.421	Hydrophilic surface: 115.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.