MMsINC Database Search


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MMsINC code: MMs02357273

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(C)c1c2c(c3N(C=C(C(O)=O)C(=O)c3c1)CC)cccc2

InChI:

InChI=1/C17H15NO4/c1-3-18-9-13(17(20)21)16(19)12-8-14(22-2)10-6-4-5-7-11(10)15(12)18/h4-9H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.758 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.29951	SlogP: 2.8395	Reactive groups: 1

Topological Properties
Globularity: 0.103068	Sterimol/B1: 2.02855	Sterimol/B2: 2.57097	Sterimol/B3: 4.85643
Sterimol/B4: 8.02198	Sterimol/L: 12.8415

Surface and Volume Properties
Accessible surface: 502.513	Positive charged surface: 323.103	Negative charged surface: 172.119	Volume: 275.25
Hydrophobic surface: 342.588	Hydrophilic surface: 159.925

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

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Ions/Tautomers related molecules

MMs02357274
NCID-ZINC01735145