MMsINC Database Search


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MMsINC code: MMs01310972

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)Nc1ccccc1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4862 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.03536	SlogP: 2.72799	Reactive groups: 1

Topological Properties
Globularity: 0.0249521	Sterimol/B1: 2.04434	Sterimol/B2: 3.47051	Sterimol/B3: 3.73006
Sterimol/B4: 6.73374	Sterimol/L: 20.3453

Surface and Volume Properties
Accessible surface: 600.019	Positive charged surface: 396.502	Negative charged surface: 203.518	Volume: 307.625
Hydrophobic surface: 517.189	Hydrophilic surface: 82.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.