MMsINC Database Search


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MMsINC code: MMs02675353

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

Oc1cc(N)c(cc1)C(C)C

InChI:

InChI=1/C9H13NO/c1-6(2)8-4-3-7(11)5-9(8)10/h3-6,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5293 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.93472	SlogP: 2.0978	Reactive groups: 0

Topological Properties
Globularity: 0.164783	Sterimol/B1: 2.3019	Sterimol/B2: 3.77882	Sterimol/B3: 4.68001
Sterimol/B4: 4.91912	Sterimol/L: 10.571

Surface and Volume Properties
Accessible surface: 348.822	Positive charged surface: 235.592	Negative charged surface: 113.23	Volume: 160.5
Hydrophobic surface: 207.379	Hydrophilic surface: 141.443

Pharmacophoric Properties
Hydrogen bond donors: 2	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.