MMsINC Database Search


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MMsINC code: MMs00052691

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

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

InChI:

InChI=1/C15H12O2/c1-11(17)13-5-3-7-15(9-13)14-6-2-4-12(8-14)10-16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3131 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.12964	SlogP: 3.3687	Reactive groups: 1

Topological Properties
Globularity: 0.00470548	Sterimol/B1: 2.37501	Sterimol/B2: 2.3751	Sterimol/B3: 4.06445
Sterimol/B4: 5.22803	Sterimol/L: 14.887

Surface and Volume Properties
Accessible surface: 444.072	Positive charged surface: 223.269	Negative charged surface: 209.732	Volume: 225.5
Hydrophobic surface: 342.458	Hydrophilic surface: 101.614

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.