MMsINC Database Search


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MMsINC code: MMs00765783

Type: Ionized
Formula: C₁₈H₂₀NO₃-

SMILES:

O1CCCC1Cn1c(ccc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C18H21NO3/c20-18(21)11-9-15-8-10-17(14-5-2-1-3-6-14)19(15)13-16-7-4-12-22-16/h1-3,5-6,8,10,16H,4,7,9,11-13H2,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9563 kcal/mol

Physical Properties
Molecular Weight: 298.362 g/mol	logS: -3.13847	SlogP: 2.28297	Reactive groups: 0

Topological Properties
Globularity: 0.153502	Sterimol/B1: 3.26333	Sterimol/B2: 3.97668	Sterimol/B3: 4.03055
Sterimol/B4: 7.18264	Sterimol/L: 14.4661

Surface and Volume Properties
Accessible surface: 538.939	Positive charged surface: 343.339	Negative charged surface: 195.6	Volume: 301.75
Hydrophobic surface: 436.313	Hydrophilic surface: 102.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00765782
CHEMBRIDGE-ZINC04196038