MMsINC Database Search


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MMsINC code: MMs02546523

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C)c1cc(ccc1OC)-c1cc(ccc1)C=O

InChI:

InChI=1/C15H14O3/c1-17-14-7-6-13(9-15(14)18-2)12-5-3-4-11(8-12)10-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5057 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.91813	SlogP: 3.1833	Reactive groups: 1

Topological Properties
Globularity: 0.00945748	Sterimol/B1: 2.37307	Sterimol/B2: 2.37939	Sterimol/B3: 2.38279
Sterimol/B4: 7.4524	Sterimol/L: 14.6968

Surface and Volume Properties
Accessible surface: 478.67	Positive charged surface: 314.764	Negative charged surface: 151.978	Volume: 240.375
Hydrophobic surface: 399.447	Hydrophilic surface: 79.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.