MMsINC Database Search


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MMsINC code: MMs01415062

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(c1cc(ccc1)C(OCC(=O)NCCC)=O)c1ccccc1

InChI:

InChI=1/C18H19NO4/c1-2-11-19-17(20)13-22-18(21)14-7-6-10-16(12-14)23-15-8-4-3-5-9-15/h3-10,12H,2,11,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6047 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.25087	SlogP: 3.1619	Reactive groups: 0

Topological Properties
Globularity: 0.0280602	Sterimol/B1: 3.21161	Sterimol/B2: 3.59725	Sterimol/B3: 4.1879
Sterimol/B4: 5.77575	Sterimol/L: 20.3602

Surface and Volume Properties
Accessible surface: 609.439	Positive charged surface: 382.228	Negative charged surface: 227.211	Volume: 306.25
Hydrophobic surface: 495.188	Hydrophilic surface: 114.251

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.