MMsINC Database Search


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MMsINC code: MMs00098041

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O=C1Nc2c(cccc2)C(C1)C(O)=O

InChI:

InChI=1/C10H9NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-4,7H,5H2,(H,11,12)(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8429 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.52316	SlogP: 1.197	Reactive groups: 0

Topological Properties
Globularity: 0.170762	Sterimol/B1: 2.74166	Sterimol/B2: 3.38243	Sterimol/B3: 3.76371
Sterimol/B4: 5.47026	Sterimol/L: 10.3833

Surface and Volume Properties
Accessible surface: 365.572	Positive charged surface: 204.81	Negative charged surface: 160.762	Volume: 170.125
Hydrophobic surface: 211.019	Hydrophilic surface: 154.553

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00098042
ASINEX-ZINC00244140