MMsINC Database Search


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MMsINC code: MMs02676532

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)c1cccc(N)c1C)C

InChI:

InChI=1/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0281 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.64796	SlogP: 1.36382	Reactive groups: 0

Topological Properties
Globularity: 0.0211787	Sterimol/B1: 1.97409	Sterimol/B2: 2.3621	Sterimol/B3: 2.50699
Sterimol/B4: 6.79916	Sterimol/L: 11.6824

Surface and Volume Properties
Accessible surface: 356.774	Positive charged surface: 256.106	Negative charged surface: 100.669	Volume: 164.375
Hydrophobic surface: 277.298	Hydrophilic surface: 79.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.