MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01957993

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)Nc1ccc(cc1)C(=O)C)c2

InChI:

InChI=1/C21H21NO6/c1-12(23)13-4-6-14(7-5-13)22-19(26)11-27-15-8-16(24)20-17(25)10-21(2,3)28-18(20)9-15/h4-9,24H,10-11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.114 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.42248	SlogP: 3.3561	Reactive groups: 0

Topological Properties
Globularity: 0.0221354	Sterimol/B1: 3.18352	Sterimol/B2: 3.66999	Sterimol/B3: 4.00075
Sterimol/B4: 5.56534	Sterimol/L: 21.4923

Surface and Volume Properties
Accessible surface: 659.19	Positive charged surface: 400.205	Negative charged surface: 258.985	Volume: 351.875
Hydrophobic surface: 442.669	Hydrophilic surface: 216.521

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.