MMsINC Database Search


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MMsINC code: MMs00324551

Type: Neutral
Formula: C₂₂H₂₃NO₆

SMILES:

O(C)c1cc(ccc1O)C1N(CCOC)C(=O)C(O)=C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6/c1-13-4-6-14(7-5-13)20(25)18-19(15-8-9-16(24)17(12-15)29-3)23(10-11-28-2)22(27)21(18)26/h4-9,12,19,24,26H,10-11H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.456 kcal/mol

Physical Properties
Molecular Weight: 397.427 g/mol	logS: -4.16759	SlogP: 3.02942	Reactive groups: 1

Topological Properties
Globularity: 0.149044	Sterimol/B1: 3.30268	Sterimol/B2: 5.34011	Sterimol/B3: 5.63936
Sterimol/B4: 6.80954	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 641.051	Positive charged surface: 449.519	Negative charged surface: 191.532	Volume: 373.625
Hydrophobic surface: 479.713	Hydrophilic surface: 161.338

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00324552
ASINEX-ZINC04312271