MMsINC Database Search


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MMsINC code: MMs01757968

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

o1c2c(c(CN(Cc3ccccc3)C(=O)C)c1C(OCC)=O)c(O)ccc2

InChI:

InChI=1/C21H21NO5/c1-3-26-21(25)20-16(19-17(24)10-7-11-18(19)27-20)13-22(14(2)23)12-15-8-5-4-6-9-15/h4-11,24H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.772 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.14552	SlogP: 4.3966	Reactive groups: 0

Topological Properties
Globularity: 0.106703	Sterimol/B1: 2.53786	Sterimol/B2: 3.89738	Sterimol/B3: 4.38012
Sterimol/B4: 10.2743	Sterimol/L: 15.647

Surface and Volume Properties
Accessible surface: 604.863	Positive charged surface: 374.68	Negative charged surface: 226.868	Volume: 345.5
Hydrophobic surface: 493.911	Hydrophilic surface: 110.952

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.