MMsINC Database Search


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MMsINC code: MMs03320628

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)C(O)C=C

InChI:

InChI=1/C17H16O3/c1-2-15(18)17(19)20-16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h2-12,15-16,18H,1H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8223 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.8282	SlogP: 2.9616	Reactive groups: 0

Topological Properties
Globularity: 0.250826	Sterimol/B1: 3.32107	Sterimol/B2: 4.61572	Sterimol/B3: 5.40156
Sterimol/B4: 6.21665	Sterimol/L: 11.5876

Surface and Volume Properties
Accessible surface: 525.193	Positive charged surface: 284.474	Negative charged surface: 240.719	Volume: 272.875
Hydrophobic surface: 409.539	Hydrophilic surface: 115.654

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.