MMsINC Database Search


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MMsINC code: MMs02826515

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C(=O)c1cccnc1)CCCO

InChI:

InChI=1/C9H11NO3/c11-5-2-6-13-9(12)8-3-1-4-10-7-8/h1,3-4,7,11H,2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5093 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.5077	SlogP: 0.6208	Reactive groups: 0

Topological Properties
Globularity: 0.0163574	Sterimol/B1: 2.37503	Sterimol/B2: 2.37637	Sterimol/B3: 3.24599
Sterimol/B4: 4.0173	Sterimol/L: 14.3772

Surface and Volume Properties
Accessible surface: 401.509	Positive charged surface: 295.859	Negative charged surface: 105.65	Volume: 174.875
Hydrophobic surface: 293.179	Hydrophilic surface: 108.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.