MMsINC Database Search


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MMsINC code: MMs01470760

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCC(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C21H25NO6/c1-14(21(24)22-16-8-6-5-7-9-16)28-19(23)11-10-15-12-17(25-2)20(27-4)18(13-15)26-3/h5-9,12-14H,10-11H2,1-4H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.065 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.18478	SlogP: 3.21537	Reactive groups: 1

Topological Properties
Globularity: 0.0336125	Sterimol/B1: 2.74882	Sterimol/B2: 3.07729	Sterimol/B3: 3.93231
Sterimol/B4: 8.72954	Sterimol/L: 21.5101

Surface and Volume Properties
Accessible surface: 715.667	Positive charged surface: 519.071	Negative charged surface: 196.596	Volume: 374.5
Hydrophobic surface: 604.913	Hydrophilic surface: 110.754

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