MMsINC Database Search


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MMsINC code: MMs00493421

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13NO4/c1-12-10-15(7-9-17(12)19(21)22)18(20)23-16-8-6-13-4-2-3-5-14(13)11-16/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.956 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -6.32752	SlogP: 4.27562	Reactive groups: 0

Topological Properties
Globularity: 0.0607849	Sterimol/B1: 2.41454	Sterimol/B2: 2.46236	Sterimol/B3: 4.76917
Sterimol/B4: 4.97087	Sterimol/L: 17.6685

Surface and Volume Properties
Accessible surface: 533.809	Positive charged surface: 248.884	Negative charged surface: 275.462	Volume: 283.375
Hydrophobic surface: 431.385	Hydrophilic surface: 102.424

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.