MMsINC Database Search


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MMsINC code: MMs03804611

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1C(O)(C(=CC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12O3/c17-15-11-14(12-7-3-1-4-8-12)16(18,19-15)13-9-5-2-6-10-13/h1-11,18H/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4439 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.05218	SlogP: 2.7836	Reactive groups: 0

Topological Properties
Globularity: 0.287548	Sterimol/B1: 3.5181	Sterimol/B2: 3.58786	Sterimol/B3: 4.49479
Sterimol/B4: 7.20527	Sterimol/L: 11.4983

Surface and Volume Properties
Accessible surface: 452.977	Positive charged surface: 238.064	Negative charged surface: 214.913	Volume: 242.5
Hydrophobic surface: 356.371	Hydrophilic surface: 96.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.