MMsINC Database Search


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MMsINC code: MMs01550124

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OCC(=O)c2ccc(OC)cc2)=O)c1C

InChI:

InChI=1/C22H21NO6/c1-14-20(15(2)29-23-14)12-27-19-10-6-17(7-11-19)22(25)28-13-21(24)16-4-8-18(26-3)9-5-16/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.143 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.00765	SlogP: 4.18514	Reactive groups: 0

Topological Properties
Globularity: 0.0376359	Sterimol/B1: 2.06856	Sterimol/B2: 3.97993	Sterimol/B3: 5.34794
Sterimol/B4: 7.16111	Sterimol/L: 23.3911

Surface and Volume Properties
Accessible surface: 702.485	Positive charged surface: 411.711	Negative charged surface: 290.775	Volume: 368.75
Hydrophobic surface: 582.436	Hydrophilic surface: 120.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.