MMsINC Database Search


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MMsINC code: MMs01228480

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

OC1N(C)C(=O)c2c1cccc2

InChI:

InChI=1/C9H9NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5,8,11H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3638 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.22561	SlogP: 0.8586	Reactive groups: 0

Topological Properties
Globularity: 0.0402205	Sterimol/B1: 2.51602	Sterimol/B2: 2.81668	Sterimol/B3: 3.79875
Sterimol/B4: 4.32628	Sterimol/L: 10.53

Surface and Volume Properties
Accessible surface: 343.631	Positive charged surface: 219.319	Negative charged surface: 124.312	Volume: 156.875
Hydrophobic surface: 257.859	Hydrophilic surface: 85.772

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.