MMsINC Database Search


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MMsINC code: MMs00744676

Type: Ionized
Formula: C₁₄H₁₄NO₅-

SMILES:

O(CC)c1ccc(cc1NC(=O)\C=C/C(=O)[O-])C(=O)C

InChI:

InChI=1/C14H15NO5/c1-3-20-12-5-4-10(9(2)16)8-11(12)15-13(17)6-7-14(18)19/h4-8H,3H2,1-2H3,(H,15,17)(H,18,19)/p-1/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4244 kcal/mol

Physical Properties
Molecular Weight: 276.268 g/mol	logS: -3.03894	SlogP: 0.5325	Reactive groups: 0

Topological Properties
Globularity: 0.015366	Sterimol/B1: 2.41155	Sterimol/B2: 2.41398	Sterimol/B3: 2.56293
Sterimol/B4: 8.93339	Sterimol/L: 14.7851

Surface and Volume Properties
Accessible surface: 496.57	Positive charged surface: 284.175	Negative charged surface: 212.395	Volume: 255
Hydrophobic surface: 311.659	Hydrophilic surface: 184.911

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

search links for this molecule:

Parent related molecule:

MMs00744675
CHEMBRIDGE-ZINC02980227