MMsINC Database Search


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MMsINC code: MMs00273043

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1ccc(N2C(=O)c3c(ccc(c3)C(OCCCCC)=O)C2=O)cc1

InChI:

InChI=1/C21H21NO5/c1-3-4-5-12-27-21(25)14-6-11-17-18(13-14)20(24)22(19(17)23)15-7-9-16(26-2)10-8-15/h6-11,13H,3-5,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0068 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.75012	SlogP: 3.8428	Reactive groups: 0

Topological Properties
Globularity: 0.00499155	Sterimol/B1: 2.3762	Sterimol/B2: 2.37714	Sterimol/B3: 3.39989
Sterimol/B4: 4.83285	Sterimol/L: 24.2989

Surface and Volume Properties
Accessible surface: 661.366	Positive charged surface: 437.426	Negative charged surface: 223.941	Volume: 349
Hydrophobic surface: 521.601	Hydrophilic surface: 139.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.