MMsINC Database Search


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MMsINC code: MMs02343317

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3798 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.1869	SlogP: 1.43187	Reactive groups: 1

Topological Properties
Globularity: 0.0807838	Sterimol/B1: 2.87678	Sterimol/B2: 3.32669	Sterimol/B3: 4.17491
Sterimol/B4: 4.77199	Sterimol/L: 11.8003

Surface and Volume Properties
Accessible surface: 372.376	Positive charged surface: 190.035	Negative charged surface: 182.341	Volume: 170.125
Hydrophobic surface: 232.93	Hydrophilic surface: 139.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.