MMsINC Database Search


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MMsINC code: MMs01503015

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

o1c2c(cccc2)c(C)c1C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0997 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.73123	SlogP: 4.11206	Reactive groups: 0

Topological Properties
Globularity: 0.0223233	Sterimol/B1: 2.38885	Sterimol/B2: 3.07514	Sterimol/B3: 4.0323
Sterimol/B4: 7.5519	Sterimol/L: 21.7831

Surface and Volume Properties
Accessible surface: 676.917	Positive charged surface: 444.997	Negative charged surface: 226.443	Volume: 361.625
Hydrophobic surface: 584.523	Hydrophilic surface: 92.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.