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MMsINC code: MMs01845015

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(CCC)C(O)=O)cc1)C

InChI:

InChI=1/C16H21NO5/c1-3-4-11(15(19)20)7-10-14(18)17-13-8-5-12(6-9-13)16(21)22-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,17,18)(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9868 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -3.16236	SlogP: 2.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0330523	Sterimol/B1: 2.44658	Sterimol/B2: 2.64761	Sterimol/B3: 4.45631
Sterimol/B4: 5.85581	Sterimol/L: 19.8383

Surface and Volume Properties
Accessible surface: 588.828	Positive charged surface: 415.815	Negative charged surface: 173.013	Volume: 294.375
Hydrophobic surface: 410.14	Hydrophilic surface: 178.688

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01845016
IBS-ZINC02367393