MMsINC Database Search


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MMsINC code: MMs01458670

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1ccccc1CNC(=O)COC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H25NO5/c1-3-4-13-26-18-11-9-16(10-12-18)21(24)27-15-20(23)22-14-17-7-5-6-8-19(17)25-2/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.046 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.85204	SlogP: 3.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0384489	Sterimol/B1: 2.51814	Sterimol/B2: 4.60019	Sterimol/B3: 4.93462
Sterimol/B4: 7.04785	Sterimol/L: 23.3484

Surface and Volume Properties
Accessible surface: 713.675	Positive charged surface: 491.397	Negative charged surface: 222.277	Volume: 367.125
Hydrophobic surface: 592.391	Hydrophilic surface: 121.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.