MMsINC Database Search


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MMsINC code: MMs02465397

Type: Neutral
Formula: C₇H₇NO₄

SMILES:

Oc1c(cccc1O)C(=O)NO

InChI:

InChI=1/C7H7NO4/c9-5-3-1-2-4(6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7969 kcal/mol

Physical Properties
Molecular Weight: 169.136 g/mol	logS: -0.71649	SlogP: 0.2168	Reactive groups: 0

Topological Properties
Globularity: 0.00897388	Sterimol/B1: 2.097	Sterimol/B2: 2.32111	Sterimol/B3: 2.55516
Sterimol/B4: 5.88378	Sterimol/L: 11.0433

Surface and Volume Properties
Accessible surface: 333.633	Positive charged surface: 190.194	Negative charged surface: 143.439	Volume: 142.5
Hydrophobic surface: 129.518	Hydrophilic surface: 204.115

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.