MMsINC Database Search


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MMsINC code: MMs03808971

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

OC(C(O)=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11-12H,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2809 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.44164	SlogP: 1.3814	Reactive groups: 0

Topological Properties
Globularity: 0.0991617	Sterimol/B1: 2.45823	Sterimol/B2: 2.67177	Sterimol/B3: 3.51153
Sterimol/B4: 5.80736	Sterimol/L: 11.2491

Surface and Volume Properties
Accessible surface: 370.093	Positive charged surface: 198.91	Negative charged surface: 166.751	Volume: 173.25
Hydrophobic surface: 194.17	Hydrophilic surface: 175.923

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03808972
PUBCHEM-ZINC06583733