MMsINC Database Search


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MMsINC code: MMs00013408

Type: Neutral
Formula: C₁₂H₁₇NO₅

SMILES:

o1cccc1CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6131 kcal/mol

Physical Properties
Molecular Weight: 255.27 g/mol	logS: -2.39834	SlogP: 1.79997	Reactive groups: 0

Topological Properties
Globularity: 0.111687	Sterimol/B1: 2.13753	Sterimol/B2: 4.01563	Sterimol/B3: 4.536
Sterimol/B4: 7.07656	Sterimol/L: 12.1995

Surface and Volume Properties
Accessible surface: 494.405	Positive charged surface: 298.346	Negative charged surface: 196.059	Volume: 240.875
Hydrophobic surface: 314.146	Hydrophilic surface: 180.259

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

MMs00013409
ACROSORGANICS-ZINC02379455