MMsINC Database Search


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MMsINC code: MMs02252099

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O1CCNC1c1ccccc1

InChI:

InChI=1/C9H11NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9-10H,6-7H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7322 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.29759	SlogP: 1.4005	Reactive groups: 0

Topological Properties
Globularity: 0.095744	Sterimol/B1: 3.07546	Sterimol/B2: 3.33678	Sterimol/B3: 3.53124
Sterimol/B4: 4.12421	Sterimol/L: 10.8443

Surface and Volume Properties
Accessible surface: 349.924	Positive charged surface: 243.128	Negative charged surface: 106.796	Volume: 154.625
Hydrophobic surface: 313.317	Hydrophilic surface: 36.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.