MMsINC Database Search


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MMsINC code: MMs02275612

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O=C1C(C2N(CCc3c2[nH]c2c3cccc2)C1=O)C(OCC)=O

InChI:

InChI=1/C17H16N2O4/c1-2-23-17(22)12-14-13-10(7-8-19(14)16(21)15(12)20)9-5-3-4-6-11(9)18-13/h3-6,12,14,18H,2,7-8H2,1H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.634 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.02376	SlogP: 1.45117	Reactive groups: 0

Topological Properties
Globularity: 0.113209	Sterimol/B1: 3.12512	Sterimol/B2: 3.39847	Sterimol/B3: 3.62318
Sterimol/B4: 8.96349	Sterimol/L: 12.2358

Surface and Volume Properties
Accessible surface: 503.789	Positive charged surface: 312.457	Negative charged surface: 186.544	Volume: 282.5
Hydrophobic surface: 357.118	Hydrophilic surface: 146.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.