MMsINC Database Search


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MMsINC code: MMs01118638

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)CC1(O)c2c(N(C(C)C)C1=O)cccc2

InChI:

InChI=1/C21H21NO5/c1-13(2)22-16-6-4-3-5-15(16)21(25,20(22)24)12-17(23)14-7-8-18-19(11-14)27-10-9-26-18/h3-8,11,13,25H,9-10,12H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.113 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.28603	SlogP: 2.9849	Reactive groups: 0

Topological Properties
Globularity: 0.0677934	Sterimol/B1: 2.3014	Sterimol/B2: 2.61945	Sterimol/B3: 5.77537
Sterimol/B4: 8.4532	Sterimol/L: 16.9243

Surface and Volume Properties
Accessible surface: 608.215	Positive charged surface: 395.665	Negative charged surface: 212.55	Volume: 342.25
Hydrophobic surface: 488.15	Hydrophilic surface: 120.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.