MMsINC Database Search


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MMsINC code: MMs02687641

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(c1ccccc1OC)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C18H19NO5/c1-23-15-5-2-3-6-16(15)24-14-11-9-13(10-12-14)19-17(20)7-4-8-18(21)22/h2-3,5-6,9-12H,4,7-8H2,1H3,(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)=66.22 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.64196	SlogP: 2.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0713311	Sterimol/B1: 2.36201	Sterimol/B2: 2.53984	Sterimol/B3: 6.54618
Sterimol/B4: 6.67561	Sterimol/L: 19.1948

Surface and Volume Properties
Accessible surface: 605.521	Positive charged surface: 374.639	Negative charged surface: 230.882	Volume: 315.375
Hydrophobic surface: 456.95	Hydrophilic surface: 148.571

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

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Parent related molecule:

MMs02687640
PUBCHEM-ZINC00466657