MMsINC Database Search


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MMsINC code: MMs00002336

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)c1[nH]c2cc(ccc2c1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0156 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.19857	SlogP: 2.51687	Reactive groups: 0

Topological Properties
Globularity: 0.0287757	Sterimol/B1: 2.10784	Sterimol/B2: 2.42919	Sterimol/B3: 3.47427
Sterimol/B4: 5.59326	Sterimol/L: 14.3777

Surface and Volume Properties
Accessible surface: 437.311	Positive charged surface: 282.634	Negative charged surface: 148.174	Volume: 204.375
Hydrophobic surface: 340.585	Hydrophilic surface: 96.726

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.