MMsINC Database Search


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MMsINC code: MMs00095856

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O=C1N(C(CC(O)=O)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1025 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -3.58039	SlogP: 2.5941	Reactive groups: 0

Topological Properties
Globularity: 0.151881	Sterimol/B1: 2.5007	Sterimol/B2: 3.76893	Sterimol/B3: 4.2769
Sterimol/B4: 8.66206	Sterimol/L: 13.8775

Surface and Volume Properties
Accessible surface: 495.278	Positive charged surface: 258.76	Negative charged surface: 236.518	Volume: 268.375
Hydrophobic surface: 358.392	Hydrophilic surface: 136.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00095857
ASINEX-ZINC00236340