MMsINC Database Search


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MMsINC code: MMs00798655

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1c(cccc1C)C(O)=O

InChI:

InChI=1/C17H17NO4/c1-3-22-13-8-5-7-12(10-13)16(19)18-15-11(2)6-4-9-14(15)17(20)21/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8882 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.86233	SlogP: 3.34422	Reactive groups: 0

Topological Properties
Globularity: 0.0483888	Sterimol/B1: 2.56552	Sterimol/B2: 3.65849	Sterimol/B3: 4.44253
Sterimol/B4: 6.11644	Sterimol/L: 17.0501

Surface and Volume Properties
Accessible surface: 547.178	Positive charged surface: 334.531	Negative charged surface: 212.647	Volume: 285.5
Hydrophobic surface: 408.305	Hydrophilic surface: 138.873

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs00798656
CHEMBRIDGE-ZINC04841456