MMsINC Database Search


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MMsINC code: MMs00773486

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5017 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.9969	SlogP: 2.5352	Reactive groups: 1

Topological Properties
Globularity: 0.0127197	Sterimol/B1: 2.63465	Sterimol/B2: 3.31792	Sterimol/B3: 3.58673
Sterimol/B4: 4.20365	Sterimol/L: 22.979

Surface and Volume Properties
Accessible surface: 615.479	Positive charged surface: 423.176	Negative charged surface: 192.303	Volume: 302
Hydrophobic surface: 451.682	Hydrophilic surface: 163.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.