MMsINC Database Search


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MMsINC code: MMs01430652

Type: Neutral
Formula: C₁₆H₂₁NO₆

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NCCCC(OCC)=O

InChI:

InChI=1/C16H21NO6/c1-2-22-15(20)4-3-9-17-14(19)11-23-16(21)13-7-5-12(10-18)6-8-13/h5-8,18H,2-4,9-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0277 kcal/mol

Physical Properties
Molecular Weight: 323.345 g/mol	logS: -2.52927	SlogP: 1.0616	Reactive groups: 1

Topological Properties
Globularity: 0.00782457	Sterimol/B1: 2.45458	Sterimol/B2: 2.90812	Sterimol/B3: 2.96919
Sterimol/B4: 5.143	Sterimol/L: 23.4868

Surface and Volume Properties
Accessible surface: 636.916	Positive charged surface: 436.206	Negative charged surface: 200.71	Volume: 308.25
Hydrophobic surface: 422.647	Hydrophilic surface: 214.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.