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MMsINC code: MMs01122875

Type: Neutral
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)[O-])-c1cc(ccc1)C

InChI:

InChI=1/C18H16N2O3/c1-12-5-3-7-14(9-12)20-17(18(21)22)11-16(19-20)13-6-4-8-15(10-13)23-2/h3-11H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6314 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.84104	SlogP: 2.21982	Reactive groups: 0

Topological Properties
Globularity: 0.0133013	Sterimol/B1: 2.01358	Sterimol/B2: 2.74648	Sterimol/B3: 2.89974
Sterimol/B4: 9.65281	Sterimol/L: 14.9265

Surface and Volume Properties
Accessible surface: 552.402	Positive charged surface: 300.449	Negative charged surface: 251.953	Volume: 294.5
Hydrophobic surface: 448.377	Hydrophilic surface: 104.025

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

MMs01122876
COMGENEX-ZINC00324163