MMsINC Database Search


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MMsINC code: MMs03076475

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)c1ccccc1)C1CN2C(C(O)C1O)C(O)CC2

InChI:

InChI=1/C15H19NO5/c17-10-6-7-16-8-11(13(18)14(19)12(10)16)21-15(20)9-4-2-1-3-5-9/h1-5,10-14,17-19H,6-8H2/t10-,11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2219 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -1.55633	SlogP: -0.6174	Reactive groups: 0

Topological Properties
Globularity: 0.0666563	Sterimol/B1: 3.04683	Sterimol/B2: 3.76857	Sterimol/B3: 4.274
Sterimol/B4: 4.93005	Sterimol/L: 15.7853

Surface and Volume Properties
Accessible surface: 522.079	Positive charged surface: 355.915	Negative charged surface: 166.163	Volume: 271
Hydrophobic surface: 373.825	Hydrophilic surface: 148.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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: no related molecules available.