MMsINC Database Search


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MMsINC code: MMs03420919

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(=O)C)C1C(NCC1OC(=O)C)Cc1ccc(OC)cc1

InChI:

InChI=1/C16H21NO5/c1-10(18)21-15-9-17-14(16(15)22-11(2)19)8-12-4-6-13(20-3)7-5-12/h4-7,14-17H,8-9H2,1-3H3/t14-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.958 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.21713	SlogP: 1.07287	Reactive groups: 0

Topological Properties
Globularity: 0.0563469	Sterimol/B1: 2.36054	Sterimol/B2: 3.40615	Sterimol/B3: 3.64289
Sterimol/B4: 7.8875	Sterimol/L: 17.4319

Surface and Volume Properties
Accessible surface: 581.562	Positive charged surface: 400.093	Negative charged surface: 181.47	Volume: 297.625
Hydrophobic surface: 488.751	Hydrophilic surface: 92.811

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.