MMsINC Database Search


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MMsINC code: MMs02211069

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1ccc(OCCCCC)cc1

InChI:

InChI=1/C21H23NO5/c1-4-5-6-11-26-15-9-7-14(8-10-15)20-22-17-13-19(25-3)18(24-2)12-16(17)21(23)27-20/h7-10,12-13H,4-6,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4266 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -6.22572	SlogP: 4.5215	Reactive groups: 0

Topological Properties
Globularity: 0.00825438	Sterimol/B1: 2.44204	Sterimol/B2: 2.90813	Sterimol/B3: 4.62078
Sterimol/B4: 6.67944	Sterimol/L: 22.7738

Surface and Volume Properties
Accessible surface: 687.643	Positive charged surface: 498.166	Negative charged surface: 189.477	Volume: 357.375
Hydrophobic surface: 570.615	Hydrophilic surface: 117.028

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.