MMsINC Database Search


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MMsINC code: MMs01483473

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1ccc(cc1NC(=O)C(OC(=O)CCCC)c1ccccc1)C

InChI:

InChI=1/C21H25NO4/c1-4-5-11-19(23)26-20(16-9-7-6-8-10-16)21(24)22-17-14-15(2)12-13-18(17)25-3/h6-10,12-14,20H,4-5,11H2,1-3H3,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7946 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.52691	SlogP: 4.51232	Reactive groups: 1

Topological Properties
Globularity: 0.155582	Sterimol/B1: 2.9283	Sterimol/B2: 4.7967	Sterimol/B3: 5.75948
Sterimol/B4: 8.5671	Sterimol/L: 17.8651

Surface and Volume Properties
Accessible surface: 682.835	Positive charged surface: 457.968	Negative charged surface: 224.867	Volume: 359
Hydrophobic surface: 597.881	Hydrophilic surface: 84.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.