MMsINC Database Search


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MMsINC code: MMs01803298

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

o1c2c(cc(OC(=O)N(C)C)cc2)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO6/c1-5-26-20(23)18-16-12-15(27-21(24)22(2)3)10-11-17(16)28-19(18)13-6-8-14(25-4)9-7-13/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.684 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -6.0661	SlogP: 4.3455	Reactive groups: 0

Topological Properties
Globularity: 0.0331907	Sterimol/B1: 2.47265	Sterimol/B2: 2.48569	Sterimol/B3: 4.53338
Sterimol/B4: 9.94748	Sterimol/L: 19.4467

Surface and Volume Properties
Accessible surface: 676.887	Positive charged surface: 481.94	Negative charged surface: 189.446	Volume: 360.75
Hydrophobic surface: 576.809	Hydrophilic surface: 100.078

Pharmacophoric Properties
Hydrogen bond donors: 0	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.