MMsINC Database Search


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MMsINC code: MMs00617327

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc(C(=O)NCCc2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H18N2O5/c1-23-15-10-13(14(19(21)22)11-16(15)24-2)17(20)18-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.415 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.25137	SlogP: 2.58447	Reactive groups: 0

Topological Properties
Globularity: 0.0389191	Sterimol/B1: 2.49609	Sterimol/B2: 3.63844	Sterimol/B3: 3.64305
Sterimol/B4: 8.94271	Sterimol/L: 18.7426

Surface and Volume Properties
Accessible surface: 595.326	Positive charged surface: 377.398	Negative charged surface: 217.928	Volume: 304.125
Hydrophobic surface: 473.34	Hydrophilic surface: 121.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.