MMsINC Database Search


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MMsINC code: MMs00382424

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

o1c2c(cc(cc2)C(=O)C)c2cc(ccc12)C(=O)C

InChI:

InChI=1/C16H12O3/c1-9(17)11-3-5-15-13(7-11)14-8-12(10(2)18)4-6-16(14)19-15/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4347 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -5.30143	SlogP: 3.9912	Reactive groups: 0

Topological Properties
Globularity: 0.00832885	Sterimol/B1: 2.26391	Sterimol/B2: 2.51566	Sterimol/B3: 3.16025
Sterimol/B4: 6.11872	Sterimol/L: 14.5268

Surface and Volume Properties
Accessible surface: 471.411	Positive charged surface: 240.658	Negative charged surface: 219.896	Volume: 238.75
Hydrophobic surface: 375.167	Hydrophilic surface: 96.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.