MMsINC Database Search


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MMsINC code: MMs03359607

Type: Ionized
Formula: C₁₆H₂₂NO₅-

SMILES:

O(C)c1ccc(cc1)C(C(NC(OC(C)(C)C)=O)C(=O)[O-])C

InChI:

InChI=1/C16H23NO5/c1-10(11-6-8-12(21-5)9-7-11)13(14(18)19)17-15(20)22-16(2,3)4/h6-10,13H,1-5H3,(H,17,20)(H,18,19)/p-1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8694 kcal/mol

Physical Properties
Molecular Weight: 308.354 g/mol	logS: -3.15937	SlogP: 1.4419	Reactive groups: 0

Topological Properties
Globularity: 0.194867	Sterimol/B1: 3.44808	Sterimol/B2: 4.31279	Sterimol/B3: 4.73578
Sterimol/B4: 8.61518	Sterimol/L: 12.6023

Surface and Volume Properties
Accessible surface: 544.032	Positive charged surface: 366.818	Negative charged surface: 177.214	Volume: 304.5
Hydrophobic surface: 367.239	Hydrophilic surface: 176.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03359606
PUBCHEM-ZINC05723101