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MMsINC code: MMs03472398

Type: Ionized
Formula: C₁₆H₁₅NO₅-2

SMILES:

O1c2c(cccc2)C([O-])=C(\C=N/C(CC(C)C)C(=O)[O-])C1=O

InChI:

InChI=1/C16H17NO5/c1-9(2)7-12(15(19)20)17-8-11-14(18)10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12,18H,7H2,1-2H3,(H,19,20)/p-1/b17-8-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.029 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.65815	SlogP: 0.9826	Reactive groups: 0

Topological Properties
Globularity: 0.0882369	Sterimol/B1: 3.10418	Sterimol/B2: 3.65287	Sterimol/B3: 4.67931
Sterimol/B4: 5.59218	Sterimol/L: 14.7614

Surface and Volume Properties
Accessible surface: 504.274	Positive charged surface: 288.252	Negative charged surface: 216.022	Volume: 278
Hydrophobic surface: 325.169	Hydrophilic surface: 179.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03472397
PUBCHEM-ZINC05976988