MMsINC Database Search


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MMsINC code: MMs02328773

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O=C(C)c1cc(cnc1)C(=O)C

InChI:

InChI=1/C9H9NO2/c1-6(11)8-3-9(7(2)12)5-10-4-8/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6576 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -0.75128	SlogP: 1.4868	Reactive groups: 0

Topological Properties
Globularity: 0.018743	Sterimol/B1: 2.102	Sterimol/B2: 2.51232	Sterimol/B3: 3.74507
Sterimol/B4: 3.82138	Sterimol/L: 12.0758

Surface and Volume Properties
Accessible surface: 352.556	Positive charged surface: 215.708	Negative charged surface: 136.848	Volume: 161
Hydrophobic surface: 253.212	Hydrophilic surface: 99.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.