MMsINC Database Search


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MMsINC code: MMs02091140

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O(C)c1cc(ccc1OC)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(CCO)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.801 kcal/mol

Physical Properties
Molecular Weight: 418.446 g/mol	logS: -3.69944	SlogP: 1.81742	Reactive groups: 0

Topological Properties
Globularity: 0.161339	Sterimol/B1: 3.16505	Sterimol/B2: 3.95854	Sterimol/B3: 5.89213
Sterimol/B4: 9.88678	Sterimol/L: 16.5066

Surface and Volume Properties
Accessible surface: 714.197	Positive charged surface: 558.079	Negative charged surface: 156.118	Volume: 393.25
Hydrophobic surface: 550.003	Hydrophilic surface: 164.194

Pharmacophoric Properties
Hydrogen bond donors: 2	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.