MMsINC Database Search


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MMsINC code: MMs01734521

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1CCN(CC1)C(C(C(OC)=O)C(OC)=O)c1ccccc1

InChI:

InChI=1/C16H21NO5/c1-20-15(18)13(16(19)21-2)14(12-6-4-3-5-7-12)17-8-10-22-11-9-17/h3-7,13-14H,8-11H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.382 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.12063	SlogP: 1.1176	Reactive groups: 0

Topological Properties
Globularity: 0.348125	Sterimol/B1: 2.84246	Sterimol/B2: 3.7053	Sterimol/B3: 5.14638
Sterimol/B4: 7.18892	Sterimol/L: 13.3775

Surface and Volume Properties
Accessible surface: 504.823	Positive charged surface: 397.521	Negative charged surface: 107.302	Volume: 282.5
Hydrophobic surface: 443.983	Hydrophilic surface: 60.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01734522
IBS-ZINC00294588