MMsINC Database Search


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MMsINC code: MMs01497016

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO5/c1-14-11-19(15(2)22(14)12-18-5-4-10-26-18)20(23)13-27-21(24)16-6-8-17(25-3)9-7-16/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.569 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.39972	SlogP: 4.06094	Reactive groups: 0

Topological Properties
Globularity: 0.0370396	Sterimol/B1: 2.45593	Sterimol/B2: 3.48555	Sterimol/B3: 4.64168
Sterimol/B4: 7.14775	Sterimol/L: 20.1284

Surface and Volume Properties
Accessible surface: 653.074	Positive charged surface: 391.488	Negative charged surface: 261.586	Volume: 357.25
Hydrophobic surface: 554.592	Hydrophilic surface: 98.482

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.