MMsINC Database Search


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MMsINC code: MMs00010620

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C1c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9834 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.93473	SlogP: 0.8457	Reactive groups: 0

Topological Properties
Globularity: 0.0183809	Sterimol/B1: 2.09958	Sterimol/B2: 2.51309	Sterimol/B3: 2.79749
Sterimol/B4: 6.05015	Sterimol/L: 10.1211

Surface and Volume Properties
Accessible surface: 329.071	Positive charged surface: 191.62	Negative charged surface: 137.452	Volume: 149.5
Hydrophobic surface: 233.427	Hydrophilic surface: 95.644

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.