MMsINC Database Search


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MMsINC code: MMs02389850

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C(=O)C)C1C2C(CC=C1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C16H14O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,18H,5H2,1H3/t10-,12+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2938 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.24666	SlogP: 1.8952	Reactive groups: 0

Topological Properties
Globularity: 0.0474031	Sterimol/B1: 2.31128	Sterimol/B2: 2.60991	Sterimol/B3: 3.64071
Sterimol/B4: 7.61142	Sterimol/L: 13.727

Surface and Volume Properties
Accessible surface: 478.62	Positive charged surface: 286.795	Negative charged surface: 191.825	Volume: 256.625
Hydrophobic surface: 327.301	Hydrophilic surface: 151.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.