MMsINC Database Search


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MMsINC code: MMs00049740

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

OC1=C(C(=O)C(C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H12O3/c18-15-13(11-7-3-1-4-8-11)16(19)17(20)14(15)12-9-5-2-6-10-12/h1-10,13,20H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2053 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.0634	SlogP: 2.8913	Reactive groups: 1

Topological Properties
Globularity: 0.0955137	Sterimol/B1: 3.33636	Sterimol/B2: 3.5373	Sterimol/B3: 3.92212
Sterimol/B4: 5.61175	Sterimol/L: 14.4341

Surface and Volume Properties
Accessible surface: 481.969	Positive charged surface: 244.277	Negative charged surface: 237.692	Volume: 253.125
Hydrophobic surface: 367.512	Hydrophilic surface: 114.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00049741
APOLLO-ZINC01676021