MMsINC Database Search


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MMsINC code: MMs02813861

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

O(CCNCC(O)c1ccccc1)c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C18H21NO4/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22/h1-9,17,19-20H,10-13H2,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6765 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -3.05888	SlogP: 0.77647	Reactive groups: 0

Topological Properties
Globularity: 0.0279529	Sterimol/B1: 2.89597	Sterimol/B2: 3.42462	Sterimol/B3: 3.70742
Sterimol/B4: 5.02198	Sterimol/L: 19.969

Surface and Volume Properties
Accessible surface: 603.16	Positive charged surface: 364.123	Negative charged surface: 239.037	Volume: 311
Hydrophobic surface: 470.286	Hydrophilic surface: 132.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02813860
PUBCHEM-ZINC01534825