MMsINC Database Search


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MMsINC code: MMs01427452

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(OCC1CN(C(=O)Cc1c3c(oc1)cc(OC)cc3)C)cccc2

InChI:

InChI=1/C21H21NO5/c1-22(11-16-13-26-18-5-3-4-6-19(18)27-16)21(23)9-14-12-25-20-10-15(24-2)7-8-17(14)20/h3-8,10,12,16H,9,11,13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9718 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.02614	SlogP: 3.28227	Reactive groups: 0

Topological Properties
Globularity: 0.075853	Sterimol/B1: 2.15507	Sterimol/B2: 2.57444	Sterimol/B3: 4.73524
Sterimol/B4: 10.2188	Sterimol/L: 14.3883

Surface and Volume Properties
Accessible surface: 608.473	Positive charged surface: 425.989	Negative charged surface: 179.215	Volume: 348.125
Hydrophobic surface: 555.386	Hydrophilic surface: 53.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.