MMsINC Database Search


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MMsINC code: MMs02375960

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)C(C)c1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C12H13NO2/c1-8(12(14)15-2)11-7-9-5-3-4-6-10(9)13-11/h3-8,13H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2417 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.47267	SlogP: 2.4444	Reactive groups: 0

Topological Properties
Globularity: 0.120128	Sterimol/B1: 1.99195	Sterimol/B2: 2.44889	Sterimol/B3: 4.44395
Sterimol/B4: 5.40894	Sterimol/L: 13.8053

Surface and Volume Properties
Accessible surface: 431.027	Positive charged surface: 280.93	Negative charged surface: 144.428	Volume: 203
Hydrophobic surface: 364.992	Hydrophilic surface: 66.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.