MMsINC Database Search


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MMsINC code: MMs03005625

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

OC(C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C10H11NO/c1-7(12)10-6-8-4-2-3-5-9(8)11-10/h2-7,11-12H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0026 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.92593	SlogP: 2.3167	Reactive groups: 0

Topological Properties
Globularity: 0.0633718	Sterimol/B1: 2.05354	Sterimol/B2: 3.72223	Sterimol/B3: 3.91559
Sterimol/B4: 4.17985	Sterimol/L: 11.6845

Surface and Volume Properties
Accessible surface: 366.389	Positive charged surface: 221.83	Negative charged surface: 138.501	Volume: 167.625
Hydrophobic surface: 274.459	Hydrophilic surface: 91.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.