MMsINC Database Search


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MMsINC code: MMs02248537

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)Cc1ccccc1

InChI:

InChI=1/C15H12O3/c16-14(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(17)18/h1-9H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1947 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.48856	SlogP: 2.81017	Reactive groups: 0

Topological Properties
Globularity: 0.0305105	Sterimol/B1: 2.929	Sterimol/B2: 3.32943	Sterimol/B3: 4.25118
Sterimol/B4: 5.2675	Sterimol/L: 14.2782

Surface and Volume Properties
Accessible surface: 453.471	Positive charged surface: 252.24	Negative charged surface: 201.231	Volume: 233.25
Hydrophobic surface: 357.374	Hydrophilic surface: 96.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02248538
NCID-ZINC01594157