MMsINC Database Search


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MMsINC code: MMs00390766

Type: Tautomer
Formula: C₁₇H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCOC)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H21NO5/c1-4-23-13-7-5-12(6-8-13)15-14(11(2)19)16(20)17(21)18(15)9-10-22-3/h5-8,15,20H,4,9-10H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8185 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.62229	SlogP: 2.1116	Reactive groups: 1

Topological Properties
Globularity: 0.140076	Sterimol/B1: 3.17939	Sterimol/B2: 4.28001	Sterimol/B3: 4.32864
Sterimol/B4: 7.32813	Sterimol/L: 16.3108

Surface and Volume Properties
Accessible surface: 570.889	Positive charged surface: 408.583	Negative charged surface: 162.305	Volume: 307
Hydrophobic surface: 426.167	Hydrophilic surface: 144.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00390765
ASINEX-ZINC04870933