MMsINC Database Search


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MMsINC code: MMs01451379

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(OCC(=O)NCCCc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.556 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.12146	SlogP: 2.61817	Reactive groups: 0

Topological Properties
Globularity: 0.0209223	Sterimol/B1: 2.01963	Sterimol/B2: 3.44591	Sterimol/B3: 3.90132
Sterimol/B4: 9.12698	Sterimol/L: 22.8261

Surface and Volume Properties
Accessible surface: 731.304	Positive charged surface: 541.881	Negative charged surface: 189.423	Volume: 376.875
Hydrophobic surface: 620.32	Hydrophilic surface: 110.984

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.