MMsINC Database Search


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MMsINC code: MMs00625035

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1cccc1C(OCc1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C12H9NO5/c14-12(11-5-2-6-17-11)18-8-9-3-1-4-10(7-9)13(15)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7055 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.07631	SlogP: 2.8112	Reactive groups: 0

Topological Properties
Globularity: 0.103163	Sterimol/B1: 2.34593	Sterimol/B2: 2.67049	Sterimol/B3: 4.80305
Sterimol/B4: 5.61142	Sterimol/L: 14.9448

Surface and Volume Properties
Accessible surface: 465.733	Positive charged surface: 200.184	Negative charged surface: 265.549	Volume: 214.75
Hydrophobic surface: 323.012	Hydrophilic surface: 142.721

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.