MMsINC Database Search


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MMsINC code: MMs03211392

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(c1ccccc1C(=O)[O-])c1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C19H21NO3/c1-4-20(5-2)14-10-11-15(13(3)12-14)18(21)16-8-6-7-9-17(16)19(22)23/h6-12H,4-5H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4432 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -4.74329	SlogP: 2.43572	Reactive groups: 0

Topological Properties
Globularity: 0.121294	Sterimol/B1: 2.50671	Sterimol/B2: 2.78947	Sterimol/B3: 5.8227
Sterimol/B4: 7.85899	Sterimol/L: 14.647

Surface and Volume Properties
Accessible surface: 553.361	Positive charged surface: 328.922	Negative charged surface: 224.438	Volume: 314.75
Hydrophobic surface: 413.959	Hydrophilic surface: 139.402

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

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Parent related molecule:

MMs03211391
PUBCHEM-ZINC05139394