MMsINC Database Search


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MMsINC code: MMs03435935

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O=C(N(c1ccccc1C(=O)[O-])c1ccccc1)C1CCCCC1

InChI:

InChI=1/C20H21NO3/c22-19(15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)18-14-8-7-13-17(18)20(23)24/h2,5-8,11-15H,1,3-4,9-10H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2989 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.38921	SlogP: 3.2951	Reactive groups: 0

Topological Properties
Globularity: 0.18092	Sterimol/B1: 3.32931	Sterimol/B2: 3.37701	Sterimol/B3: 5.21737
Sterimol/B4: 8.38468	Sterimol/L: 14.3325

Surface and Volume Properties
Accessible surface: 538.755	Positive charged surface: 328.898	Negative charged surface: 209.857	Volume: 322.25
Hydrophobic surface: 460.273	Hydrophilic surface: 78.482

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

search links for this molecule:

Parent related molecule:

MMs03435934
PUBCHEM-ZINC05900725