MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00013383

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7682 kcal/mol

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

Topological Properties
Globularity: 0.119339	Sterimol/B1: 3.08464	Sterimol/B2: 3.67433	Sterimol/B3: 4.89786
Sterimol/B4: 6.28816	Sterimol/L: 12.1658

Surface and Volume Properties
Accessible surface: 491.102	Positive charged surface: 294.702	Negative charged surface: 196.401	Volume: 239.875
Hydrophobic surface: 311.444	Hydrophilic surface: 179.658

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00013384
ACROSORGANICS-ZINC02379428