MMsINC Database Search


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MMsINC code: MMs03521232

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(=O)c1ccccc1)C1CC2[N+]([O-])(C(CC2)C1C(OC)=O)C

InChI:

InChI=1/C17H21NO5/c1-18(21)12-8-9-13(18)15(17(20)22-2)14(10-12)23-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5857 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.06543	SlogP: 1.8803	Reactive groups: 0

Topological Properties
Globularity: 0.0754657	Sterimol/B1: 2.90997	Sterimol/B2: 4.11433	Sterimol/B3: 4.17752
Sterimol/B4: 6.57249	Sterimol/L: 15.1142

Surface and Volume Properties
Accessible surface: 539.579	Positive charged surface: 381.441	Negative charged surface: 158.138	Volume: 298.25
Hydrophobic surface: 483.631	Hydrophilic surface: 55.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.