MMsINC Database Search


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MMsINC code: MMs01815531

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2cc(OC(=O)C(NC(OC(C)(C)C)=O)c3ccccc3)ccc2C=CC1=O

InChI:

InChI=1/C22H21NO6/c1-22(2,3)29-21(26)23-19(15-7-5-4-6-8-15)20(25)27-16-11-9-14-10-12-18(24)28-17(14)13-16/h4-13,19H,1-3H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.603 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -6.11608	SlogP: 3.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0660666	Sterimol/B1: 2.6265	Sterimol/B2: 3.06778	Sterimol/B3: 4.82051
Sterimol/B4: 8.92019	Sterimol/L: 18.6506

Surface and Volume Properties
Accessible surface: 672.115	Positive charged surface: 386.651	Negative charged surface: 285.464	Volume: 371.25
Hydrophobic surface: 490.323	Hydrophilic surface: 181.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.