MMsINC Database Search


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MMsINC code: MMs01080389

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O(C(=O)c1cc(O)c2c(cccc2)c1O)c1ccccc1

InChI:

InChI=1/C17H12O4/c18-15-10-14(16(19)13-9-5-4-8-12(13)15)17(20)21-11-6-2-1-3-7-11/h1-10,18-19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4449 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -4.65292	SlogP: 3.4702	Reactive groups: 0

Topological Properties
Globularity: 0.045508	Sterimol/B1: 3.47865	Sterimol/B2: 3.6535	Sterimol/B3: 3.93544
Sterimol/B4: 5.06844	Sterimol/L: 16.3899

Surface and Volume Properties
Accessible surface: 498.171	Positive charged surface: 276.836	Negative charged surface: 212.425	Volume: 259.25
Hydrophobic surface: 391.863	Hydrophilic surface: 106.308

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: no related molecules available.