MMsINC Database Search


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MMsINC code: MMs01315485

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1ccc(OC)cc1NC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H19NO6/c1-26-15-7-8-19(27-2)17(11-15)22-20(24)12-28-21(25)16-9-13-5-3-4-6-14(13)10-18(16)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)=126.207 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.37973	SlogP: 3.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0167884	Sterimol/B1: 2.22435	Sterimol/B2: 2.49924	Sterimol/B3: 3.98583
Sterimol/B4: 9.07913	Sterimol/L: 18.3413

Surface and Volume Properties
Accessible surface: 663.36	Positive charged surface: 445.786	Negative charged surface: 206.442	Volume: 351.625
Hydrophobic surface: 529.974	Hydrophilic surface: 133.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.