MMsINC Database Search


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MMsINC code: MMs02159399

Type: Neutral
Formula: C₁₆H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(OC(C(=O)C)(C)C)=O

InChI:

InChI=1/C16H23NO5/c1-11(18)16(2,3)22-15(19)17-9-8-12-6-7-13(20-4)14(10-12)21-5/h6-7,10H,8-9H2,1-5H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6594 kcal/mol

Physical Properties
Molecular Weight: 309.362 g/mol	logS: -2.76319	SlogP: 2.34007	Reactive groups: 0

Topological Properties
Globularity: 0.0652394	Sterimol/B1: 2.28766	Sterimol/B2: 3.48882	Sterimol/B3: 5.1912
Sterimol/B4: 6.04751	Sterimol/L: 18.0418

Surface and Volume Properties
Accessible surface: 597.463	Positive charged surface: 441.431	Negative charged surface: 156.032	Volume: 307
Hydrophobic surface: 471.509	Hydrophilic surface: 125.954

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

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.