MMsINC Database Search


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MMsINC code: MMs01451993

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OC(C(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C21H25NO6/c1-13-6-8-16(9-7-13)22-21(24)14(2)28-19(23)12-15-10-17(25-3)20(27-5)18(11-15)26-4/h6-11,14H,12H2,1-5H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.268 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.77678	SlogP: 3.13369	Reactive groups: 1

Topological Properties
Globularity: 0.0263458	Sterimol/B1: 3.15875	Sterimol/B2: 3.46781	Sterimol/B3: 4.88562
Sterimol/B4: 6.65989	Sterimol/L: 21.3999

Surface and Volume Properties
Accessible surface: 715.962	Positive charged surface: 528.594	Negative charged surface: 187.368	Volume: 374.125
Hydrophobic surface: 609.634	Hydrophilic surface: 106.328

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.