MMsINC Database Search


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MMsINC code: MMs03458404

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(cc1)CC)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C21H17NO4/c1-2-15-7-9-16(10-8-15)20(23)13-11-17-12-14-21(26-17)18-5-3-4-6-19(18)22(24)25/h3-14H,2H2,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.745 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -7.88963	SlogP: 5.31327	Reactive groups: 1

Topological Properties
Globularity: 0.0406811	Sterimol/B1: 2.31418	Sterimol/B2: 3.12613	Sterimol/B3: 5.53058
Sterimol/B4: 7.50006	Sterimol/L: 17.315

Surface and Volume Properties
Accessible surface: 619.449	Positive charged surface: 314.072	Negative charged surface: 305.378	Volume: 332.5
Hydrophobic surface: 500.735	Hydrophilic surface: 118.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.