MMsINC Database Search


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MMsINC code: MMs02091135

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O(C)c1ccc(OC)cc1-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)NCCCO)C

InChI:

InChI=1/C21H26N2O7/c1-5-30-21(27)16-12(2)23-18(19(25)20(26)22-9-6-10-24)17(16)14-11-13(28-3)7-8-15(14)29-4/h7-8,11,23-24H,5-6,9-10H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.745 kcal/mol

Physical Properties
Molecular Weight: 418.446 g/mol	logS: -4.0072	SlogP: 1.86532	Reactive groups: 0

Topological Properties
Globularity: 0.124316	Sterimol/B1: 3.95876	Sterimol/B2: 4.35714	Sterimol/B3: 5.43583
Sterimol/B4: 9.53338	Sterimol/L: 19.6263

Surface and Volume Properties
Accessible surface: 736.442	Positive charged surface: 549.765	Negative charged surface: 186.676	Volume: 393.125
Hydrophobic surface: 531.513	Hydrophilic surface: 204.929

Pharmacophoric Properties
Hydrogen bond donors: 3	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.