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MMsINC code: MMs01232641

Type: Neutral
Formula: C₁₆H₁₄NO₃-

SMILES:

O(C)c1c2c(c3n(C)c(C)c(c3c1)C(=O)[O-])cccc2

InChI:

InChI=1/C16H15NO3/c1-9-14(16(18)19)12-8-13(20-3)10-6-4-5-7-11(10)15(12)17(9)2/h4-8H,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9156 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -4.04029	SlogP: 2.37122	Reactive groups: 0

Topological Properties
Globularity: 0.0244409	Sterimol/B1: 2.12278	Sterimol/B2: 2.83164	Sterimol/B3: 5.25156
Sterimol/B4: 6.11546	Sterimol/L: 11.8948

Surface and Volume Properties
Accessible surface: 471.228	Positive charged surface: 283.844	Negative charged surface: 171.259	Volume: 256.375
Hydrophobic surface: 380.954	Hydrophilic surface: 90.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01232642
ENAMINE-ZINC00528895