MMsINC Database Search


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MMsINC code: MMs01508727

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O(C(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H21NO6/c1-13(2)10-11-23-19(24)17-9-6-15(12-18(17)20(23)25)22(27)29-16-7-4-14(5-8-16)21(26)28-3/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4855 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -5.98994	SlogP: 3.3345	Reactive groups: 0

Topological Properties
Globularity: 0.0271143	Sterimol/B1: 2.38093	Sterimol/B2: 3.18416	Sterimol/B3: 4.70006
Sterimol/B4: 5.78503	Sterimol/L: 23.2583

Surface and Volume Properties
Accessible surface: 686.395	Positive charged surface: 432.823	Negative charged surface: 253.572	Volume: 370.625
Hydrophobic surface: 501.485	Hydrophilic surface: 184.91

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.