MMsINC Database Search


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MMsINC code: MMs02237990

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(C)c1cc2c([nH]cc2CC(NC(=O)C)C(O)=O)cc1

InChI:

InChI=1/C14H16N2O4/c1-8(17)16-13(14(18)19)5-9-7-15-12-4-3-10(20-2)6-11(9)12/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3738 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.93596	SlogP: 1.30827	Reactive groups: 0

Topological Properties
Globularity: 0.150015	Sterimol/B1: 2.37047	Sterimol/B2: 3.14133	Sterimol/B3: 5.52059
Sterimol/B4: 7.0578	Sterimol/L: 13.469

Surface and Volume Properties
Accessible surface: 509.278	Positive charged surface: 327.152	Negative charged surface: 178.149	Volume: 256.25
Hydrophobic surface: 330.111	Hydrophilic surface: 179.167

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02237991
NCID-ZINC01580371