MMsINC Database Search


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MMsINC code: MMs01564802

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

InChI=1/C19H21NO4/c1-3-20(12-15-9-5-4-6-10-15)17(21)13-24-19(23)16-11-7-8-14(2)18(16)22/h4-11,22H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5709 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.72682	SlogP: 3.17252	Reactive groups: 0

Topological Properties
Globularity: 0.0550079	Sterimol/B1: 2.36667	Sterimol/B2: 3.09862	Sterimol/B3: 4.06722
Sterimol/B4: 8.83682	Sterimol/L: 17.6477

Surface and Volume Properties
Accessible surface: 601.02	Positive charged surface: 370.291	Negative charged surface: 230.729	Volume: 325.75
Hydrophobic surface: 482.135	Hydrophilic surface: 118.885

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.