MMsINC Database Search


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MMsINC code: MMs01358242

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(CC)c1ccc(cc1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C16H15NO5/c1-2-21-15-9-5-13(6-10-15)16(18)22-11-12-3-7-14(8-4-12)17(19)20/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9259 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.70233	SlogP: 3.6169	Reactive groups: 0

Topological Properties
Globularity: 0.0417996	Sterimol/B1: 2.6846	Sterimol/B2: 3.61708	Sterimol/B3: 3.61775
Sterimol/B4: 6.84277	Sterimol/L: 17.4124

Surface and Volume Properties
Accessible surface: 564.847	Positive charged surface: 302.089	Negative charged surface: 262.758	Volume: 276.75
Hydrophobic surface: 410.523	Hydrophilic surface: 154.324

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.