MMsINC Database Search


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MMsINC code: MMs01538491

Type: Neutral
Formula: C₂₁H₂₁NO₇

SMILES:

O1c2cc(C(=O)C)c(NC(=O)COC(=O)c3ccc(OC(C)C)cc3)cc2OC1

InChI:

InChI=1/C21H21NO7/c1-12(2)29-15-6-4-14(5-7-15)21(25)26-10-20(24)22-17-9-19-18(27-11-28-19)8-16(17)13(3)23/h4-9,12H,10-11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.893 kcal/mol

Physical Properties
Molecular Weight: 399.399 g/mol	logS: -4.73521	SlogP: 3.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0215905	Sterimol/B1: 2.31187	Sterimol/B2: 4.41119	Sterimol/B3: 5.47811
Sterimol/B4: 6.1181	Sterimol/L: 19.8257

Surface and Volume Properties
Accessible surface: 686.453	Positive charged surface: 435.72	Negative charged surface: 250.732	Volume: 361.125
Hydrophobic surface: 478.785	Hydrophilic surface: 207.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.