MMsINC Database Search


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MMsINC code: MMs00127693

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O1CCCC1CN1C(C(C(=O)C)C(=O)C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H23NO5/c1-3-24-14-8-6-13(7-9-14)17-16(12(2)21)18(22)19(23)20(17)11-15-5-4-10-25-15/h6-9,15-17H,3-5,10-11H2,1-2H3/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0756 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.07301	SlogP: 2.0174	Reactive groups: 0

Topological Properties
Globularity: 0.164855	Sterimol/B1: 4.12539	Sterimol/B2: 4.50691	Sterimol/B3: 4.97132
Sterimol/B4: 8.03445	Sterimol/L: 15.0983

Surface and Volume Properties
Accessible surface: 609.967	Positive charged surface: 405.156	Negative charged surface: 204.811	Volume: 335.375
Hydrophobic surface: 475.625	Hydrophilic surface: 134.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00127695
ASINEX-ZINC00381171