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MMsINC code: MMs00734163

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)c1cccc(NC(=O)CCCC(O)=O)c1C)C

InChI:

InChI=1/C14H17NO5/c1-9-10(14(19)20-2)5-3-6-11(9)15-12(16)7-4-8-13(17)18/h3,5-6H,4,7-8H2,1-2H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8544 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.09062	SlogP: 1.97502	Reactive groups: 0

Topological Properties
Globularity: 0.0232729	Sterimol/B1: 1.969	Sterimol/B2: 2.70323	Sterimol/B3: 3.2384
Sterimol/B4: 6.84955	Sterimol/L: 18.8184

Surface and Volume Properties
Accessible surface: 524.694	Positive charged surface: 364.67	Negative charged surface: 160.025	Volume: 261.125
Hydrophobic surface: 363.253	Hydrophilic surface: 161.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00734164
CHEMBRIDGE-ZINC02881538