MMsINC Database Search


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MMsINC code: MMs01746596

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)N

InChI:

InChI=1/C10H9NO3/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H2,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9124 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -2.04949	SlogP: 0.869	Reactive groups: 0

Topological Properties
Globularity: 0.0647032	Sterimol/B1: 2.45505	Sterimol/B2: 2.8289	Sterimol/B3: 3.13995
Sterimol/B4: 6.54834	Sterimol/L: 12.2581

Surface and Volume Properties
Accessible surface: 379.942	Positive charged surface: 216.921	Negative charged surface: 163.021	Volume: 173.875
Hydrophobic surface: 205.713	Hydrophilic surface: 174.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.