MMsINC Database Search


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MMsINC code: MMs00101984

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)Nc1ccc(cc1)C)C=O

InChI:

InChI=1/C18H19NO4/c1-3-22-17-10-14(11-20)6-9-16(17)23-12-18(21)19-15-7-4-13(2)5-8-15/h4-11H,3,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.424 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.28931	SlogP: 3.22372	Reactive groups: 1

Topological Properties
Globularity: 0.014147	Sterimol/B1: 2.17281	Sterimol/B2: 2.46774	Sterimol/B3: 2.99586
Sterimol/B4: 8.93196	Sterimol/L: 18.2979

Surface and Volume Properties
Accessible surface: 605.105	Positive charged surface: 389.306	Negative charged surface: 215.799	Volume: 306.625
Hydrophobic surface: 458.142	Hydrophilic surface: 146.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.