MMsINC Database Search


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MMsINC code: MMs02095126

Type: Neutral
Formula: C₂₁H₂₃NO₇

SMILES:

O1CC(N(c2c1cccc2)C(=O)c1cc(OC)c(OC)c(OC)c1)CC(OC)=O

InChI:

InChI=1/C21H23NO7/c1-25-17-9-13(10-18(26-2)20(17)28-4)21(24)22-14(11-19(23)27-3)12-29-16-8-6-5-7-15(16)22/h5-10,14H,11-12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.632 kcal/mol

Physical Properties
Molecular Weight: 401.415 g/mol	logS: -3.88933	SlogP: 2.6833	Reactive groups: 1

Topological Properties
Globularity: 0.219609	Sterimol/B1: 2.42865	Sterimol/B2: 4.54719	Sterimol/B3: 4.95057
Sterimol/B4: 9.06224	Sterimol/L: 16.2301

Surface and Volume Properties
Accessible surface: 616.205	Positive charged surface: 478.117	Negative charged surface: 138.088	Volume: 368.5
Hydrophobic surface: 548.514	Hydrophilic surface: 67.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.