MMsINC Database Search


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MMsINC code: MMs00111717

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C)c1cc2C=CC(=O)N(c2cc1)CC

InChI:

InChI=1/C12H13NO2/c1-3-13-11-6-5-10(15-2)8-9(11)4-7-12(13)14/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2014 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.48679	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.0481562	Sterimol/B1: 2.06214	Sterimol/B2: 2.47222	Sterimol/B3: 3.40335
Sterimol/B4: 7.03669	Sterimol/L: 12.5542

Surface and Volume Properties
Accessible surface: 409.195	Positive charged surface: 272.919	Negative charged surface: 136.277	Volume: 200.625
Hydrophobic surface: 341.406	Hydrophilic surface: 67.789

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.