MMsINC Database Search


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MMsINC code: MMs02572231

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C19H21NO4/c1-2-3-4-14-5-9-16(10-6-14)20-19(23)15-7-11-17(12-8-15)24-13-18(21)22/h5-12H,2-4,13H2,1H3,(H,20,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.061 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.68112	SlogP: 2.41017	Reactive groups: 0

Topological Properties
Globularity: 0.0273377	Sterimol/B1: 2.32642	Sterimol/B2: 3.93621	Sterimol/B3: 4.19432
Sterimol/B4: 4.68409	Sterimol/L: 22.2978

Surface and Volume Properties
Accessible surface: 625.118	Positive charged surface: 365.174	Negative charged surface: 259.944	Volume: 321.125
Hydrophobic surface: 459.316	Hydrophilic surface: 165.802

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:

MMs02572230
OTAVA-ZINC01943539