MMsINC Database Search


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MMsINC code: MMs00063191

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

o1c2c(cc(O)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C17H14O4/c1-2-20-17(19)15-13-10-12(18)8-9-14(13)21-16(15)11-6-4-3-5-7-11/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.518 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -5.57238	SlogP: 3.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0484085	Sterimol/B1: 2.15572	Sterimol/B2: 2.38885	Sterimol/B3: 4.64516
Sterimol/B4: 9.69701	Sterimol/L: 13.9822

Surface and Volume Properties
Accessible surface: 516.533	Positive charged surface: 296.328	Negative charged surface: 214.788	Volume: 267
Hydrophobic surface: 404.694	Hydrophilic surface: 111.839

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.