MMsINC Database Search


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MMsINC code: MMs02233685

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

O(C)C=1CC=C(CC=1)Cc1[nH]ccc1

InChI:

InChI=1/C12H15NO/c1-14-12-6-4-10(5-7-12)9-11-3-2-8-13-11/h2-4,7-8,13H,5-6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5434 kcal/mol

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.03637	SlogP: 2.80767	Reactive groups: 0

Topological Properties
Globularity: 0.0920243	Sterimol/B1: 2.62354	Sterimol/B2: 3.1831	Sterimol/B3: 4.04728
Sterimol/B4: 4.55816	Sterimol/L: 13.6582

Surface and Volume Properties
Accessible surface: 421.761	Positive charged surface: 309.228	Negative charged surface: 112.533	Volume: 201
Hydrophobic surface: 334.277	Hydrophilic surface: 87.484

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.