MMsINC Database Search


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MMsINC code: MMs02875164

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(CNc1cc(ccc1)-c1ccccc1CC(=O)[O-])C

InChI:

InChI=1/C16H17NO3/c1-20-11-17-14-7-4-6-12(9-14)15-8-3-2-5-13(15)10-16(18)19/h2-9,17H,10-11H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2455 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.74718	SlogP: 1.66177	Reactive groups: 0

Topological Properties
Globularity: 0.143923	Sterimol/B1: 2.20751	Sterimol/B2: 4.18607	Sterimol/B3: 5.68137
Sterimol/B4: 5.98829	Sterimol/L: 13.6886

Surface and Volume Properties
Accessible surface: 509.196	Positive charged surface: 323.391	Negative charged surface: 184.972	Volume: 268
Hydrophobic surface: 391.952	Hydrophilic surface: 117.244

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:

MMs02875163
PUBCHEM-ZINC02135977