MMsINC Database Search


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MMsINC code: MMs02429734

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O(C(=O)C)C1C2C(CC=C1)C(=O)c1c(C2O)c(O)ccc1

InChI:

InChI=1/C16H16O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,16,18,20H,5H2,1H3/t10-,12+,14+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.484 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -2.03262	SlogP: 1.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0613803	Sterimol/B1: 2.55442	Sterimol/B2: 2.56316	Sterimol/B3: 3.59488
Sterimol/B4: 7.65233	Sterimol/L: 13.9506

Surface and Volume Properties
Accessible surface: 488.567	Positive charged surface: 302.391	Negative charged surface: 186.176	Volume: 261.75
Hydrophobic surface: 331.103	Hydrophilic surface: 157.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.