MMsINC Database Search


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MMsINC code: MMs02506440

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1C2C(OC1(C)C)CN(C(OCc1ccccc1)=O)C2CO

InChI:

InChI=1/C16H21NO5/c1-16(2)21-13-8-17(12(9-18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0818 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.59264	SlogP: 1.7862	Reactive groups: 0

Topological Properties
Globularity: 0.110518	Sterimol/B1: 2.54625	Sterimol/B2: 2.55468	Sterimol/B3: 5.3168
Sterimol/B4: 6.96266	Sterimol/L: 15.388

Surface and Volume Properties
Accessible surface: 555.371	Positive charged surface: 393.566	Negative charged surface: 161.805	Volume: 290.125
Hydrophobic surface: 424.969	Hydrophilic surface: 130.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.