MMsINC Database Search


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MMsINC code: MMs02758060

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4519 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.69711	SlogP: 2.65302	Reactive groups: 0

Topological Properties
Globularity: 0.0150364	Sterimol/B1: 2.37558	Sterimol/B2: 2.51119	Sterimol/B3: 3.44811
Sterimol/B4: 5.42985	Sterimol/L: 14.1113

Surface and Volume Properties
Accessible surface: 434.505	Positive charged surface: 263.868	Negative charged surface: 165.224	Volume: 203.625
Hydrophobic surface: 348.799	Hydrophilic surface: 85.706

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.