MMsINC Database Search


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MMsINC code: MMs03237272

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

[O-]c1ccc([nH+]c1)CCC

InChI:

InChI=1/C8H11NO/c1-2-3-7-4-5-8(10)6-9-7/h4-6,10H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3099 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.03123	SlogP: 1.59697	Reactive groups: 0

Topological Properties
Globularity: 0.074468	Sterimol/B1: 2.50258	Sterimol/B2: 3.1022	Sterimol/B3: 3.61741
Sterimol/B4: 3.63075	Sterimol/L: 11.98

Surface and Volume Properties
Accessible surface: 335.528	Positive charged surface: 216.846	Negative charged surface: 118.682	Volume: 143.625
Hydrophobic surface: 228.046	Hydrophilic surface: 107.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.