MMsINC Database Search


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MMsINC code: MMs02144328

Type: Neutral
Formula: C₁₀H₁₄NO+

SMILES:

OC(\C=C/c1cc[n+](cc1)C)C

InChI:

InChI=1/C10H14NO/c1-9(12)3-4-10-5-7-11(2)8-6-10/h3-9,12H,1-2H3/q+1/b4-3-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5365 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -0.60041	SlogP: 1.2643	Reactive groups: 0

Topological Properties
Globularity: 0.0931113	Sterimol/B1: 2.41602	Sterimol/B2: 2.45734	Sterimol/B3: 3.9388
Sterimol/B4: 5.52021	Sterimol/L: 11.2583

Surface and Volume Properties
Accessible surface: 378.324	Positive charged surface: 289.041	Negative charged surface: 89.2823	Volume: 176.625
Hydrophobic surface: 244.421	Hydrophilic surface: 133.903

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