MMsINC Database Search


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MMsINC code: MMs02091040

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(CCO)CCO)C

InChI:

InChI=1/C21H26N2O7/c1-4-30-21(28)16-13(2)22-18(17(16)14-5-7-15(29-3)8-6-14)19(26)20(27)23(9-11-24)10-12-25/h5-8,22,24-25H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.73 kcal/mol

Physical Properties
Molecular Weight: 418.446 g/mol	logS: -3.44652	SlogP: 1.17132	Reactive groups: 0

Topological Properties
Globularity: 0.110962	Sterimol/B1: 3.35441	Sterimol/B2: 4.59438	Sterimol/B3: 5.28874
Sterimol/B4: 9.51854	Sterimol/L: 16.6421

Surface and Volume Properties
Accessible surface: 706.631	Positive charged surface: 526.194	Negative charged surface: 180.437	Volume: 391.5
Hydrophobic surface: 504.407	Hydrophilic surface: 202.224

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.