MMsINC Database Search


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MMsINC code: MMs00722463

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CCCC)c1ccc(cc1)C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C18H19NO5/c1-2-3-11-23-17-9-7-15(8-10-17)18(20)24-13-14-5-4-6-16(12-14)19(21)22/h4-10,12H,2-3,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.214 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -5.41932	SlogP: 4.3971	Reactive groups: 0

Topological Properties
Globularity: 0.0444311	Sterimol/B1: 3.40717	Sterimol/B2: 4.17324	Sterimol/B3: 4.78493
Sterimol/B4: 7.28106	Sterimol/L: 18.5712

Surface and Volume Properties
Accessible surface: 626.994	Positive charged surface: 352.934	Negative charged surface: 274.06	Volume: 312.125
Hydrophobic surface: 471.942	Hydrophilic surface: 155.052

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

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.