MMsINC Database Search


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MMsINC code: MMs00448816

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C9H9NO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6958 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.61831	SlogP: 1.31027	Reactive groups: 1

Topological Properties
Globularity: 0.0943687	Sterimol/B1: 2.08626	Sterimol/B2: 3.6158	Sterimol/B3: 3.6222
Sterimol/B4: 4.18899	Sterimol/L: 13.4568

Surface and Volume Properties
Accessible surface: 391.197	Positive charged surface: 221.226	Negative charged surface: 169.971	Volume: 173.25
Hydrophobic surface: 268.99	Hydrophilic surface: 122.207

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.