MMsINC Database Search


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MMsINC code: MMs00052765

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

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

InChI:

InChI=1/C15H12O3/c1-18-15(17)14-8-6-13(7-9-14)12-4-2-11(10-16)3-5-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6421 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.1991	SlogP: 2.9527	Reactive groups: 1

Topological Properties
Globularity: 0.00330205	Sterimol/B1: 2.3746	Sterimol/B2: 2.37551	Sterimol/B3: 3.25918
Sterimol/B4: 4.45449	Sterimol/L: 16.5394

Surface and Volume Properties
Accessible surface: 465.142	Positive charged surface: 267.752	Negative charged surface: 186.318	Volume: 235.5
Hydrophobic surface: 364.256	Hydrophilic surface: 100.886

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.