MMsINC Database Search


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MMsINC code: MMs01670853

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NCc1ccc(cc1)C)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-14-6-8-15(9-7-14)12-22-20(24)13-26-21(25)18-10-16-4-2-3-5-17(16)11-19(18)23/h2-11,23H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0199 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.69693	SlogP: 3.59342	Reactive groups: 0

Topological Properties
Globularity: 0.0203547	Sterimol/B1: 3.59889	Sterimol/B2: 3.65915	Sterimol/B3: 4.62012
Sterimol/B4: 5.34282	Sterimol/L: 21.4793

Surface and Volume Properties
Accessible surface: 651.714	Positive charged surface: 379.832	Negative charged surface: 260.81	Volume: 337.125
Hydrophobic surface: 519.804	Hydrophilic surface: 131.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.