MMsINC Database Search


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MMsINC code: MMs01118979

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)C1CC(=O)N(C1)Cc1ccccc1

InChI:

InChI=1/C21H21NO5/c1-26-18-9-7-16(8-10-18)19(23)14-27-21(25)17-11-20(24)22(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3442 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.77006	SlogP: 2.7362	Reactive groups: 0

Topological Properties
Globularity: 0.0401198	Sterimol/B1: 2.98166	Sterimol/B2: 3.8181	Sterimol/B3: 4.17051
Sterimol/B4: 6.75481	Sterimol/L: 19.6574

Surface and Volume Properties
Accessible surface: 667.514	Positive charged surface: 426.675	Negative charged surface: 240.84	Volume: 352
Hydrophobic surface: 541.439	Hydrophilic surface: 126.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.