MMsINC Database Search


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MMsINC code: MMs00721654

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1cc(O)ccc1

InChI:

InChI=1/C16H12O4/c17-11-5-3-4-10(8-11)14(18)9-15-12-6-1-2-7-13(12)16(19)20-15/h1-8,15,17H,9H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3548 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.50823	SlogP: 2.9722	Reactive groups: 0

Topological Properties
Globularity: 0.0519039	Sterimol/B1: 2.57963	Sterimol/B2: 2.65862	Sterimol/B3: 3.80168
Sterimol/B4: 6.24891	Sterimol/L: 15.3615

Surface and Volume Properties
Accessible surface: 491.781	Positive charged surface: 263.235	Negative charged surface: 228.546	Volume: 245.5
Hydrophobic surface: 344.014	Hydrophilic surface: 147.767

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.