MMsINC Database Search


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MMsINC code: MMs03341263

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H18N2O5/c1-23-16(20)13-7-9-17(10-8-13)15(19)6-5-12-3-2-4-14(11-12)18(21)22/h2-6,11,13H,7-10H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9868 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.4381	SlogP: 2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0434315	Sterimol/B1: 2.50238	Sterimol/B2: 3.38624	Sterimol/B3: 4.99533
Sterimol/B4: 5.53115	Sterimol/L: 19.344

Surface and Volume Properties
Accessible surface: 564.711	Positive charged surface: 337.15	Negative charged surface: 227.561	Volume: 292
Hydrophobic surface: 414.193	Hydrophilic surface: 150.518

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.