MMsINC Database Search


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MMsINC code: MMs02546524

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C)c1cc(ccc1OC)-c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.65 kcal/mol

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

Topological Properties
Globularity: 0.00864919	Sterimol/B1: 2.34667	Sterimol/B2: 2.37298	Sterimol/B3: 2.38117
Sterimol/B4: 7.2122	Sterimol/L: 15.4115

Surface and Volume Properties
Accessible surface: 479.741	Positive charged surface: 314.885	Negative charged surface: 153.202	Volume: 239.125
Hydrophobic surface: 399.693	Hydrophilic surface: 80.048

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.