MMsINC Database Search


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MMsINC code: MMs01440592

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(CC(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O)c1ccccc1C

InChI:

InChI=1/C21H25NO6/c1-15-6-4-5-7-17(15)27-14-21(24)28-13-20(23)22-11-10-16-8-9-18(25-2)19(12-16)26-3/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.413 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.1066	SlogP: 2.29309	Reactive groups: 1

Topological Properties
Globularity: 0.0417708	Sterimol/B1: 2.60817	Sterimol/B2: 2.9215	Sterimol/B3: 5.91759
Sterimol/B4: 6.09075	Sterimol/L: 23.5541

Surface and Volume Properties
Accessible surface: 728.936	Positive charged surface: 516.219	Negative charged surface: 212.717	Volume: 375.375
Hydrophobic surface: 613.496	Hydrophilic surface: 115.44

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