MMsINC Database Search


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MMsINC code: MMs03144518

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

Oc1ccc(NC=C2C(=O)CC(CC2=O)(C)C)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.425 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -2.87854	SlogP: 2.3444	Reactive groups: 1

Topological Properties
Globularity: 0.0356291	Sterimol/B1: 3.16026	Sterimol/B2: 3.81078	Sterimol/B3: 4.18352
Sterimol/B4: 5.01948	Sterimol/L: 16.1565

Surface and Volume Properties
Accessible surface: 520.862	Positive charged surface: 306.712	Negative charged surface: 214.151	Volume: 276.25
Hydrophobic surface: 278.497	Hydrophilic surface: 242.365

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03144519
PUBCHEM-ZINC04640714