MMsINC Database Search


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MMsINC code: MMs00052716

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

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

InChI:

InChI=1/C14H10O3/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)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)=62.4632 kcal/mol

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

Topological Properties
Globularity: 5.53532e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10436	Sterimol/B3: 2.54896
Sterimol/B4: 6.74881	Sterimol/L: 14.5765

Surface and Volume Properties
Accessible surface: 430.327	Positive charged surface: 212.744	Negative charged surface: 206.511	Volume: 214.625
Hydrophobic surface: 273.148	Hydrophilic surface: 157.179

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

MMs00052717
APOLLO-ZINC02525619