MMsINC Database Search


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MMsINC code: MMs01295774

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H14O4/c1-20-12-8-6-11(7-9-12)10-15(17)13-4-2-3-5-14(13)16(18)19/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5321 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.53894	SlogP: 2.81877	Reactive groups: 0

Topological Properties
Globularity: 0.0286521	Sterimol/B1: 2.63025	Sterimol/B2: 3.61039	Sterimol/B3: 4.69981
Sterimol/B4: 4.76896	Sterimol/L: 16.3108

Surface and Volume Properties
Accessible surface: 498.647	Positive charged surface: 313.42	Negative charged surface: 185.227	Volume: 258.5
Hydrophobic surface: 391.783	Hydrophilic surface: 106.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01295775
ENAMINE-ZINC03175920