MMsINC Database Search


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MMsINC code: MMs01957956

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1cc(ccc1)C(OCC)=O)c2

InChI:

InChI=1/C22H23NO7/c1-4-28-21(27)13-6-5-7-14(8-13)23-19(26)12-29-15-9-16(24)20-17(25)11-22(2,3)30-18(20)10-15/h5-10,24H,4,11-12H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.055 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -4.81915	SlogP: 3.3302	Reactive groups: 0

Topological Properties
Globularity: 0.0239983	Sterimol/B1: 2.47755	Sterimol/B2: 3.21709	Sterimol/B3: 4.15816
Sterimol/B4: 8.00455	Sterimol/L: 21.1031

Surface and Volume Properties
Accessible surface: 717.279	Positive charged surface: 461.032	Negative charged surface: 256.246	Volume: 381
Hydrophobic surface: 483.99	Hydrophilic surface: 233.289

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.