MMsINC Database Search


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MMsINC code: MMs00054857

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

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

InChI:

InChI=1/C14H10O3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)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)=66.3128 kcal/mol

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

Topological Properties
Globularity: 4.59443e-07	Sterimol/B1: 2.09767	Sterimol/B2: 2.10227	Sterimol/B3: 2.43676
Sterimol/B4: 5.03105	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 429.174	Positive charged surface: 214.597	Negative charged surface: 203.506	Volume: 216.75
Hydrophobic surface: 272.508	Hydrophilic surface: 156.666

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

MMs00054858
APOLLO-ZINC02574079