MMsINC Database Search


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MMsINC code: MMs00768694

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1CC\C(=N/OC(=O)c2ccc(OCCCC)cc2)\c2c1cc(OC)cc2

InChI:

InChI=1/C21H23NO5/c1-3-4-12-25-16-7-5-15(6-8-16)21(23)27-22-19-11-13-26-20-14-17(24-2)9-10-18(19)20/h5-10,14H,3-4,11-13H2,1-2H3/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.342 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.20712	SlogP: 4.2177	Reactive groups: 0

Topological Properties
Globularity: 0.00797555	Sterimol/B1: 2.63753	Sterimol/B2: 3.26633	Sterimol/B3: 4.39264
Sterimol/B4: 6.10498	Sterimol/L: 23.296

Surface and Volume Properties
Accessible surface: 683.41	Positive charged surface: 473.992	Negative charged surface: 209.418	Volume: 356.375
Hydrophobic surface: 582.599	Hydrophilic surface: 100.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.