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MMsINC code: MMs01429885

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC1CCC(CC1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7229 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -3.20164	SlogP: 1.9495	Reactive groups: 0

Topological Properties
Globularity: 0.0284035	Sterimol/B1: 3.17291	Sterimol/B2: 3.37196	Sterimol/B3: 3.4472
Sterimol/B4: 5.07861	Sterimol/L: 18.8357

Surface and Volume Properties
Accessible surface: 575.867	Positive charged surface: 404.962	Negative charged surface: 170.905	Volume: 291.25
Hydrophobic surface: 380.21	Hydrophilic surface: 195.657

Pharmacophoric Properties
Hydrogen bond donors: 3	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.