MMsINC Database Search


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MMsINC code: MMs02129362

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

OC(=O)CCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0405 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.0879	SlogP: 1.61197	Reactive groups: 0

Topological Properties
Globularity: 0.0604743	Sterimol/B1: 2.42002	Sterimol/B2: 2.53199	Sterimol/B3: 3.28676
Sterimol/B4: 4.81474	Sterimol/L: 13.446

Surface and Volume Properties
Accessible surface: 384.031	Positive charged surface: 184.32	Negative charged surface: 199.711	Volume: 170.5
Hydrophobic surface: 201.108	Hydrophilic surface: 182.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02129363
MAYBRIDGE-ZINC00084189