MMsINC Database Search


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MMsINC code: MMs02275016

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1c2c(CC3[N+]([O-])(C2)CCc2cc(OC)c(OC)cc23)ccc1OC

InChI:

InChI=1/C21H25NO5/c1-24-18-6-5-13-9-17-15-11-20(26-3)19(25-2)10-14(15)7-8-22(17,23)12-16(13)21(18)27-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.094 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.92678	SlogP: 3.75094	Reactive groups: 0

Topological Properties
Globularity: 0.0346903	Sterimol/B1: 2.86007	Sterimol/B2: 3.51616	Sterimol/B3: 4.51805
Sterimol/B4: 6.59686	Sterimol/L: 18.4275

Surface and Volume Properties
Accessible surface: 618.009	Positive charged surface: 501.483	Negative charged surface: 116.526	Volume: 354.625
Hydrophobic surface: 565.729	Hydrophilic surface: 52.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.