MMsINC Database Search


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MMsINC code: MMs01498931

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccccc1C

InChI:

InChI=1/C21H21NO4/c1-14-7-4-5-9-18(14)21(24)26-13-20(23)19-11-15(2)22(16(19)3)12-17-8-6-10-25-17/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4081 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.82326	SlogP: 4.36076	Reactive groups: 0

Topological Properties
Globularity: 0.0442878	Sterimol/B1: 3.22415	Sterimol/B2: 3.87749	Sterimol/B3: 4.25591
Sterimol/B4: 6.81314	Sterimol/L: 18.488

Surface and Volume Properties
Accessible surface: 627.954	Positive charged surface: 358.296	Negative charged surface: 269.657	Volume: 347.875
Hydrophobic surface: 549.303	Hydrophilic surface: 78.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.