MMsINC Database Search


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MMsINC code: MMs02322588

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(C(N)C)c1ccc(cc1)C

InChI:

InChI=1/C10H13NO/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6,8H,11H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1839 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.18228	SlogP: 1.52492	Reactive groups: 0

Topological Properties
Globularity: 0.0525838	Sterimol/B1: 2.77927	Sterimol/B2: 3.12627	Sterimol/B3: 3.15826
Sterimol/B4: 4.53972	Sterimol/L: 11.9182

Surface and Volume Properties
Accessible surface: 373.672	Positive charged surface: 226.018	Negative charged surface: 147.655	Volume: 174.875
Hydrophobic surface: 263.669	Hydrophilic surface: 110.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02322589
NCID-ZINC01690260