MMsINC Database Search


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MMsINC code: MMs00048823

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OCc1cc(N(C)C)ccc1

InChI:

InChI=1/C9H13NO/c1-10(2)9-5-3-4-8(6-9)7-11/h3-6,11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.518 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.08331	SlogP: 1.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0473297	Sterimol/B1: 2.69393	Sterimol/B2: 2.71809	Sterimol/B3: 4.23472
Sterimol/B4: 4.38401	Sterimol/L: 11.0519

Surface and Volume Properties
Accessible surface: 363.153	Positive charged surface: 279.796	Negative charged surface: 83.3562	Volume: 164.5
Hydrophobic surface: 299.139	Hydrophilic surface: 64.014

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.