MMsINC Database Search


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MMsINC code: MMs03537977

Type: Neutral
Formula: C₉H₉NO₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(O)C(O)=O

InChI:

InChI=1/C9H9NO6/c11-7-2-1-5(3-6(7)10(15)16)4-8(12)9(13)14/h1-3,8,11-12H,4H2,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6771 kcal/mol

Physical Properties
Molecular Weight: 227.172 g/mol	logS: -1.64149	SlogP: 0.28837	Reactive groups: 0

Topological Properties
Globularity: 0.0470687	Sterimol/B1: 2.65667	Sterimol/B2: 2.77822	Sterimol/B3: 3.01299
Sterimol/B4: 6.25785	Sterimol/L: 12.7083

Surface and Volume Properties
Accessible surface: 401.045	Positive charged surface: 199.229	Negative charged surface: 201.816	Volume: 184.5
Hydrophobic surface: 147.926	Hydrophilic surface: 253.119

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03537978
PUBCHEM-ZINC06091897