MMsINC Database Search


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MMsINC code: MMs03155325

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C18H19NO4/c20-17(7-4-8-18(21)22)19-15-9-11-16(12-10-15)23-13-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2372 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.62715	SlogP: 2.3907	Reactive groups: 0

Topological Properties
Globularity: 0.0250987	Sterimol/B1: 2.97417	Sterimol/B2: 3.63219	Sterimol/B3: 3.6553
Sterimol/B4: 4.79888	Sterimol/L: 21.9364

Surface and Volume Properties
Accessible surface: 608.902	Positive charged surface: 348.646	Negative charged surface: 260.256	Volume: 304.625
Hydrophobic surface: 458.429	Hydrophilic surface: 150.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03155324
PUBCHEM-ZINC04681518