MMsINC Database Search


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MMsINC code: MMs00769395

Type: Ionized
Formula: C₁₄H₁₄NO₅-

SMILES:

O=C1N(CC(C1)C(=O)[O-])c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C14H15NO5/c1-2-20-14(19)9-3-5-11(6-4-9)15-8-10(13(17)18)7-12(15)16/h3-6,10H,2,7-8H2,1H3,(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9645 kcal/mol

Physical Properties
Molecular Weight: 276.268 g/mol	logS: -2.23345	SlogP: -0.0339	Reactive groups: 0

Topological Properties
Globularity: 0.0156176	Sterimol/B1: 2.71297	Sterimol/B2: 2.97403	Sterimol/B3: 3.38636
Sterimol/B4: 5.25043	Sterimol/L: 17.3993

Surface and Volume Properties
Accessible surface: 501.939	Positive charged surface: 293.11	Negative charged surface: 208.829	Volume: 248.875
Hydrophobic surface: 315.115	Hydrophilic surface: 186.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00769394
CHEMBRIDGE-ZINC04425833