MMsINC Database Search


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MMsINC code: MMs00000100

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9079 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.01056	SlogP: 2.65302	Reactive groups: 0

Topological Properties
Globularity: 0.011661	Sterimol/B1: 2.37602	Sterimol/B2: 2.51259	Sterimol/B3: 3.4694
Sterimol/B4: 4.73746	Sterimol/L: 15.2635

Surface and Volume Properties
Accessible surface: 439.174	Positive charged surface: 269.359	Negative charged surface: 164.402	Volume: 204.875
Hydrophobic surface: 346.065	Hydrophilic surface: 93.109

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.