MMsINC Database Search


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MMsINC code: MMs00052714

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

OC(=O)c1ccccc1-c1cc(ccc1)C=O

InChI:

InChI=1/C14H10O3/c15-9-10-4-3-5-11(8-10)12-6-1-2-7-13(12)14(16)17/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9391 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -3.78677	SlogP: 2.8643	Reactive groups: 1

Topological Properties
Globularity: 0.105589	Sterimol/B1: 2.46577	Sterimol/B2: 2.75512	Sterimol/B3: 3.62982
Sterimol/B4: 6.99299	Sterimol/L: 12.887

Surface and Volume Properties
Accessible surface: 426.003	Positive charged surface: 242.991	Negative charged surface: 180.217	Volume: 212.875
Hydrophobic surface: 287.455	Hydrophilic surface: 138.548

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

MMs00052715
APOLLO-ZINC02525618