MMsINC Database Search


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MMsINC code: MMs00257025

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)CCCC

InChI:

InChI=1/C18H19NO3/c1-2-3-13-22-18(21)15-11-7-8-12-16(15)19-17(20)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7739 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.7808	SlogP: 3.8958	Reactive groups: 0

Topological Properties
Globularity: 0.0275996	Sterimol/B1: 2.63512	Sterimol/B2: 3.05113	Sterimol/B3: 4.06753
Sterimol/B4: 8.36123	Sterimol/L: 16.6014

Surface and Volume Properties
Accessible surface: 585.153	Positive charged surface: 367.356	Negative charged surface: 217.798	Volume: 298
Hydrophobic surface: 506.102	Hydrophilic surface: 79.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.