MMsINC Database Search


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MMsINC code: MMs02551455

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(O)Cc1ccccc1

InChI:

InChI=1/C16H15NO5/c18-14(8-11-4-2-1-3-5-11)12-9-15-16(22-7-6-21-15)10-13(12)17(19)20/h1-5,9-10,14,18H,6-8H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.508 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.0251	SlogP: 2.73757	Reactive groups: 0

Topological Properties
Globularity: 0.0266667	Sterimol/B1: 3.02694	Sterimol/B2: 3.07436	Sterimol/B3: 3.59677
Sterimol/B4: 6.01171	Sterimol/L: 16.3381

Surface and Volume Properties
Accessible surface: 506.331	Positive charged surface: 292.504	Negative charged surface: 213.827	Volume: 270.875
Hydrophobic surface: 400.429	Hydrophilic surface: 105.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.