MMsINC Database Search


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MMsINC code: MMs00525940

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OC(=O)CC)c2)C(C)=C(CC(O)C)C1=O

InChI:

InChI=1/C16H18O5/c1-4-15(18)20-11-5-6-12-10(3)13(7-9(2)17)16(19)21-14(12)8-11/h5-6,8-9,17H,4,7H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9237 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -3.67287	SlogP: 2.4654	Reactive groups: 0

Topological Properties
Globularity: 0.0338179	Sterimol/B1: 2.29423	Sterimol/B2: 3.89243	Sterimol/B3: 4.24277
Sterimol/B4: 4.48159	Sterimol/L: 17.7376

Surface and Volume Properties
Accessible surface: 525.257	Positive charged surface: 320.455	Negative charged surface: 204.802	Volume: 276.25
Hydrophobic surface: 362.23	Hydrophilic surface: 163.027

Pharmacophoric Properties
Hydrogen bond donors: 1	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.