MMsINC Database Search


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MMsINC code: MMs01584789

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)Nc1cccc(C)c1C)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-13-6-5-9-18(14(13)2)22-20(24)12-26-21(25)17-10-15-7-3-4-8-16(15)11-19(17)23/h3-11,23H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.681 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.91336	SlogP: 3.95774	Reactive groups: 0

Topological Properties
Globularity: 0.0133971	Sterimol/B1: 2.35965	Sterimol/B2: 3.47183	Sterimol/B3: 4.77691
Sterimol/B4: 5.54405	Sterimol/L: 19.3245

Surface and Volume Properties
Accessible surface: 622.827	Positive charged surface: 361.065	Negative charged surface: 251.54	Volume: 332.375
Hydrophobic surface: 510.09	Hydrophilic surface: 112.737

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.