MMsINC Database Search


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MMsINC code: MMs02552949

Type: Neutral
Formula: C₁₅H₂₁NO₆

SMILES:

O(C)c1ccccc1C(O)C(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H21NO6/c1-15(2,3)22-14(20)16-11(13(18)19)12(17)9-7-5-6-8-10(9)21-4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5189 kcal/mol

Physical Properties
Molecular Weight: 311.334 g/mol	logS: -2.43314	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.235172	Sterimol/B1: 4.00328	Sterimol/B2: 5.06499	Sterimol/B3: 5.69591
Sterimol/B4: 5.81228	Sterimol/L: 13.2389

Surface and Volume Properties
Accessible surface: 555.399	Positive charged surface: 364.001	Negative charged surface: 191.397	Volume: 291.5
Hydrophobic surface: 359.831	Hydrophilic surface: 195.568

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02552950
OAKWOOD-ZINC04299311