MMsINC Database Search


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MMsINC code: MMs02551450

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

o1c(ccc1CO)-c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C12H11NO4/c1-8-2-3-9(13(15)16)6-11(8)12-5-4-10(7-14)17-12/h2-6,14H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1171 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -4.5668	SlogP: 2.92192	Reactive groups: 0

Topological Properties
Globularity: 0.0712816	Sterimol/B1: 2.38376	Sterimol/B2: 2.94105	Sterimol/B3: 3.68919
Sterimol/B4: 7.23655	Sterimol/L: 13.7441

Surface and Volume Properties
Accessible surface: 437.957	Positive charged surface: 223.226	Negative charged surface: 214.731	Volume: 210.5
Hydrophobic surface: 285.268	Hydrophilic surface: 152.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.