MMsINC Database Search


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MMsINC code: MMs01377744

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(OC)cc1)c1c(cccc1C)C

InChI:

InChI=1/C16H15NO5/c1-10-5-4-6-11(2)15(10)22-16(18)12-7-8-14(21-3)13(9-12)17(19)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.199 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.66049	SlogP: 3.43944	Reactive groups: 0

Topological Properties
Globularity: 0.124826	Sterimol/B1: 2.24667	Sterimol/B2: 3.22615	Sterimol/B3: 5.75789
Sterimol/B4: 7.26311	Sterimol/L: 16.0657

Surface and Volume Properties
Accessible surface: 531.573	Positive charged surface: 298.282	Negative charged surface: 233.291	Volume: 276
Hydrophobic surface: 431.653	Hydrophilic surface: 99.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.