MMsINC Database Search


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MMsINC code: MMs03494771

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O(n1cc(c2c1cccc2)C(O)=O)C

InChI:

InChI=1/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1968 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.67097	SlogP: 1.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0124291	Sterimol/B1: 2.37388	Sterimol/B2: 2.37621	Sterimol/B3: 2.70017
Sterimol/B4: 7.36516	Sterimol/L: 10.9114

Surface and Volume Properties
Accessible surface: 379.513	Positive charged surface: 222.167	Negative charged surface: 151.807	Volume: 176.875
Hydrophobic surface: 258.273	Hydrophilic surface: 121.24

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

MMs03494772
PUBCHEM-ZINC06019396