MMsINC Database Search


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MMsINC code: MMs02636330

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)C(OC1CC2[N+]([O-])(C(C1)CC2)C)=O

InChI:

InChI=1/C17H23NO5/c1-18(20)12-5-6-13(18)10-14(9-12)23-17(19)11-4-7-15(21-2)16(8-11)22-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/t12-,13+,14+,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.742 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -3.20331	SlogP: 2.4984	Reactive groups: 0

Topological Properties
Globularity: 0.0715566	Sterimol/B1: 2.89118	Sterimol/B2: 3.63717	Sterimol/B3: 4.88828
Sterimol/B4: 5.88918	Sterimol/L: 14.7716

Surface and Volume Properties
Accessible surface: 543.593	Positive charged surface: 421.397	Negative charged surface: 122.195	Volume: 303.75
Hydrophobic surface: 475.723	Hydrophilic surface: 67.87

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