MMsINC Database Search


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MMsINC code: MMs02102761

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(C1CC1)c1ccc(nc1)C1CC1

InChI:

InChI=1/C12H13NO/c14-12(9-3-4-9)10-5-6-11(13-7-10)8-1-2-8/h5-9H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0218 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.3554	SlogP: 2.5517	Reactive groups: 0

Topological Properties
Globularity: 0.0474793	Sterimol/B1: 2.51082	Sterimol/B2: 2.80231	Sterimol/B3: 3.26125
Sterimol/B4: 4.628	Sterimol/L: 13.3723

Surface and Volume Properties
Accessible surface: 411.214	Positive charged surface: 256.727	Negative charged surface: 154.487	Volume: 198.625
Hydrophobic surface: 283.781	Hydrophilic surface: 127.433

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.