MMsINC Database Search


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MMsINC code: MMs01527726

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

o1c2c(cc1C(=O)\C=C\c1ccccc1O)cccc2

InChI:

InChI=1/C17H12O3/c18-14-7-3-1-5-12(14)9-10-15(19)17-11-13-6-2-4-8-16(13)20-17/h1-11,18H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1214 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.19981	SlogP: 4.0345	Reactive groups: 1

Topological Properties
Globularity: 0.00113016	Sterimol/B1: 2.12303	Sterimol/B2: 2.20688	Sterimol/B3: 4.23556
Sterimol/B4: 4.77191	Sterimol/L: 16.772

Surface and Volume Properties
Accessible surface: 510.155	Positive charged surface: 262.515	Negative charged surface: 241.797	Volume: 254.875
Hydrophobic surface: 423.211	Hydrophilic surface: 86.944

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.