MMsINC Database Search


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MMsINC code: MMs00836012

Type: Neutral
Formula: C₁₇H₁₃NO₆

SMILES:

OC(=O)c1cc(ccc1C(=O)Nc1ccc(cc1)C(=O)C)C(O)=O

InChI:

InChI=1/C17H13NO6/c1-9(19)10-2-5-12(6-3-10)18-15(20)13-7-4-11(16(21)22)8-14(13)17(23)24/h2-8H,1H3,(H,18,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5156 kcal/mol

Physical Properties
Molecular Weight: 327.292 g/mol	logS: -3.60594	SlogP: 2.5379	Reactive groups: 0

Topological Properties
Globularity: 0.0482607	Sterimol/B1: 3.0811	Sterimol/B2: 3.88081	Sterimol/B3: 4.47374
Sterimol/B4: 5.77399	Sterimol/L: 18.28

Surface and Volume Properties
Accessible surface: 548.842	Positive charged surface: 304.626	Negative charged surface: 244.216	Volume: 285.125
Hydrophobic surface: 298.648	Hydrophilic surface: 250.194

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00836013
CHEMDIV-ZINC00179517