MMsINC Database Search


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MMsINC code: MMs00112466

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(Nc1ccccc1)CC(C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO3/c1-13(14-8-4-2-5-9-14)16(18(21)22)12-17(20)19-15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,19,20)(H,21,22)/p-1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8937 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.82625	SlogP: 2.185	Reactive groups: 0

Topological Properties
Globularity: 0.0675458	Sterimol/B1: 2.41142	Sterimol/B2: 2.8765	Sterimol/B3: 4.35701
Sterimol/B4: 6.71027	Sterimol/L: 16.1852

Surface and Volume Properties
Accessible surface: 543.589	Positive charged surface: 294.163	Negative charged surface: 249.425	Volume: 296.125
Hydrophobic surface: 435.558	Hydrophilic surface: 108.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00112465
ASINEX-ZINC00297070