MMsINC Database Search


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MMsINC code: MMs02821669

Type: Neutral
Formula: C₁₅H₁₂O₂

SMILES:

O=C(C(=O)c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6671 kcal/mol

Physical Properties
Molecular Weight: 224.259 g/mol	logS: -4.26296	SlogP: 3.06062	Reactive groups: 1

Topological Properties
Globularity: 0.101198	Sterimol/B1: 2.87292	Sterimol/B2: 3.03737	Sterimol/B3: 4.98894
Sterimol/B4: 5.00785	Sterimol/L: 14.057

Surface and Volume Properties
Accessible surface: 448.496	Positive charged surface: 225.435	Negative charged surface: 223.061	Volume: 227.375
Hydrophobic surface: 385.138	Hydrophilic surface: 63.358

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.