MMsINC Database Search


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MMsINC code: MMs02182855

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1cc(C(=O)c2cc(ccc2)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H15NO5/c1-10-5-4-6-11(7-10)16(18)12-8-14(21-2)15(22-3)9-13(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)=108.222 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.8226	SlogP: 3.15142	Reactive groups: 0

Topological Properties
Globularity: 0.0975581	Sterimol/B1: 3.79643	Sterimol/B2: 4.54594	Sterimol/B3: 5.41326
Sterimol/B4: 5.42204	Sterimol/L: 15.2823

Surface and Volume Properties
Accessible surface: 523.796	Positive charged surface: 323.566	Negative charged surface: 200.23	Volume: 274.875
Hydrophobic surface: 416.291	Hydrophilic surface: 107.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.