MMsINC Database Search


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MMsINC code: MMs01629383

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H13NO4/c20-18(23-16-9-4-8-15(12-16)19(21)22)11-14-7-3-6-13-5-1-2-10-17(13)14/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.849 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -6.22852	SlogP: 3.89607	Reactive groups: 0

Topological Properties
Globularity: 0.0872184	Sterimol/B1: 2.42674	Sterimol/B2: 2.5957	Sterimol/B3: 4.33347
Sterimol/B4: 7.21595	Sterimol/L: 14.4951

Surface and Volume Properties
Accessible surface: 539.913	Positive charged surface: 248.906	Negative charged surface: 282.165	Volume: 281.375
Hydrophobic surface: 430.207	Hydrophilic surface: 109.706

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.