MMsINC Database Search


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MMsINC code: MMs01738098

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O\1c2c(ccc(O)c2)C(=O)/C/1=C/C=C/c1ccccc1

InChI:

InChI=1/C17H12O3/c18-13-9-10-14-16(11-13)20-15(17(14)19)8-4-7-12-5-2-1-3-6-12/h1-11,18H/b7-4+,15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1528 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.00581	SlogP: 3.5646	Reactive groups: 1

Topological Properties
Globularity: 0.00109489	Sterimol/B1: 2.15367	Sterimol/B2: 2.19541	Sterimol/B3: 3.06468
Sterimol/B4: 6.26377	Sterimol/L: 16.6783

Surface and Volume Properties
Accessible surface: 519.679	Positive charged surface: 270.327	Negative charged surface: 249.352	Volume: 255.125
Hydrophobic surface: 421.851	Hydrophilic surface: 97.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.