MMsINC Database Search


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MMsINC code: MMs00609813

Type: Ionized
Formula: C₁₈H₁₈NO₅-

SMILES:

O(CC)c1cc(ccc1OCC(=O)NCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO5/c1-2-23-16-10-14(18(21)22)8-9-15(16)24-12-17(20)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(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)=66.897 kcal/mol

Physical Properties
Molecular Weight: 328.344 g/mol	logS: -3.98317	SlogP: 1.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0336876	Sterimol/B1: 1.9768	Sterimol/B2: 3.64219	Sterimol/B3: 3.64529
Sterimol/B4: 9.70496	Sterimol/L: 18.2991

Surface and Volume Properties
Accessible surface: 622.117	Positive charged surface: 365.196	Negative charged surface: 256.921	Volume: 314
Hydrophobic surface: 444.689	Hydrophilic surface: 177.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00609812
CHEMBRIDGE-ZINC00360365