MMsINC Database Search


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MMsINC code: MMs00602356

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O(C(=O)C)c1cc(N(CC)CC)ccc1C=C(C(=O)C)C(=O)C

InChI:

InChI=1/C18H23NO4/c1-6-19(7-2)16-9-8-15(18(11-16)23-14(5)22)10-17(12(3)20)13(4)21/h8-11H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.534 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -3.48662	SlogP: 3.0195	Reactive groups: 1

Topological Properties
Globularity: 0.0949753	Sterimol/B1: 2.0609	Sterimol/B2: 2.88515	Sterimol/B3: 5.56414
Sterimol/B4: 9.11336	Sterimol/L: 14.6101

Surface and Volume Properties
Accessible surface: 583.263	Positive charged surface: 353.714	Negative charged surface: 229.549	Volume: 318
Hydrophobic surface: 417.735	Hydrophilic surface: 165.528

Pharmacophoric Properties
Hydrogen bond donors: 0	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.