MMsINC Database Search


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MMsINC code: MMs02875040

Type: Ionized
Formula: C₁₆H₁₆NO₃-

SMILES:

O(Cc1ccc(cc1)-c1ccccc1CC(=O)[O-])CN

InChI:

InChI=1/C16H17NO3/c17-11-20-10-12-5-7-13(8-6-12)15-4-2-1-3-14(15)9-16(18)19/h1-8H,9-11,17H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1797 kcal/mol

Physical Properties
Molecular Weight: 270.308 g/mol	logS: -3.61564	SlogP: 1.34517	Reactive groups: 0

Topological Properties
Globularity: 0.0773027	Sterimol/B1: 2.93156	Sterimol/B2: 3.54157	Sterimol/B3: 4.02793
Sterimol/B4: 6.2221	Sterimol/L: 15.219

Surface and Volume Properties
Accessible surface: 511.702	Positive charged surface: 308.021	Negative charged surface: 202.586	Volume: 267
Hydrophobic surface: 350.742	Hydrophilic surface: 160.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02875039
PUBCHEM-ZINC02135772