MMsINC Database Search


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MMsINC code: MMs00728565

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O(CC=C)c1ccccc1CNc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO3/c1-2-10-21-16-9-4-3-6-14(16)12-18-15-8-5-7-13(11-15)17(19)20/h2-9,11,18H,1,10,12H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9401 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -3.7257	SlogP: 2.4934	Reactive groups: 0

Topological Properties
Globularity: 0.112908	Sterimol/B1: 2.47124	Sterimol/B2: 4.15312	Sterimol/B3: 4.52444
Sterimol/B4: 9.9855	Sterimol/L: 14.4535

Surface and Volume Properties
Accessible surface: 556.117	Positive charged surface: 299.602	Negative charged surface: 256.515	Volume: 282.375
Hydrophobic surface: 389.192	Hydrophilic surface: 166.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00728564
CHEMBRIDGE-ZINC02861952