MMsINC Database Search


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MMsINC code: MMs01993006

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(CC(=O)NC(CC(C)C)C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H21NO4/c1-12(2)9-16(18(21)22)19-17(20)11-23-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11H2,1-2H3,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9849 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -5.30142	SlogP: 1.4994	Reactive groups: 0

Topological Properties
Globularity: 0.048985	Sterimol/B1: 2.55141	Sterimol/B2: 2.59937	Sterimol/B3: 4.84444
Sterimol/B4: 7.1859	Sterimol/L: 17.3549

Surface and Volume Properties
Accessible surface: 593.167	Positive charged surface: 338.734	Negative charged surface: 243.425	Volume: 310.875
Hydrophobic surface: 435.949	Hydrophilic surface: 157.218

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

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:

MMs01993005
IFLAB-ZINC02679894