MMsINC Database Search


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MMsINC code: MMs02294249

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(CC)c1cc(N)ccc1C

InChI:

InChI=1/C9H13NO/c1-3-11-9-6-8(10)5-4-7(9)2/h4-6H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3116 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.64382	SlogP: 1.97592	Reactive groups: 0

Topological Properties
Globularity: 0.0345753	Sterimol/B1: 2.37711	Sterimol/B2: 2.50732	Sterimol/B3: 4.04566
Sterimol/B4: 5.39974	Sterimol/L: 11.0055

Surface and Volume Properties
Accessible surface: 368.536	Positive charged surface: 259.2	Negative charged surface: 109.335	Volume: 165.375
Hydrophobic surface: 282.451	Hydrophilic surface: 86.085

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.