MMsINC Database Search


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MMsINC code: MMs02899438

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1cc2c(cc1)C(=O)/C(/CC2)=C/C=C/c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H17NO4/c1-25-17-11-12-18-16(13-17)10-9-15(20(18)22)7-4-6-14-5-2-3-8-19(14)21(23)24/h2-8,11-13H,9-10H2,1H3/b6-4+,15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.375 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -6.01222	SlogP: 4.37207	Reactive groups: 1

Topological Properties
Globularity: 0.0106688	Sterimol/B1: 2.67975	Sterimol/B2: 3.20787	Sterimol/B3: 3.22257
Sterimol/B4: 6.94506	Sterimol/L: 18.4183

Surface and Volume Properties
Accessible surface: 585.753	Positive charged surface: 321.905	Negative charged surface: 263.848	Volume: 315.625
Hydrophobic surface: 481.023	Hydrophilic surface: 104.73

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.