MMsINC Database Search


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MMsINC code: MMs01492925

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C16H21NO5/c1-10-4-2-3-5-13(10)17-15(20)9-22-16(21)12-7-6-11(18)8-14(12)19/h6-8,10,13,18-19H,2-5,9H2,1H3,(H,17,20)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1797 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.88819	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0478911	Sterimol/B1: 2.20753	Sterimol/B2: 2.36149	Sterimol/B3: 5.02363
Sterimol/B4: 5.9033	Sterimol/L: 17.6984

Surface and Volume Properties
Accessible surface: 570.072	Positive charged surface: 392.008	Negative charged surface: 178.064	Volume: 290.25
Hydrophobic surface: 382.163	Hydrophilic surface: 187.909

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.