MMsINC Database Search


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MMsINC code: MMs00744675

Type: Neutral
Formula: C₁₄H₁₅NO₅

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)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4325 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.77849	SlogP: 1.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0635398	Sterimol/B1: 1.969	Sterimol/B2: 3.03345	Sterimol/B3: 3.64308
Sterimol/B4: 11.0585	Sterimol/L: 12.6186

Surface and Volume Properties
Accessible surface: 523.192	Positive charged surface: 319.014	Negative charged surface: 204.179	Volume: 256.75
Hydrophobic surface: 335.077	Hydrophilic surface: 188.115

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00744676
CHEMBRIDGE-ZINC02980227