MMsINC Database Search


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MMsINC code: MMs00834121

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

OCC1NCc2c(C1)cccc2

InChI:

InChI=1/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2786 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.10671	SlogP: 0.95957	Reactive groups: 0

Topological Properties
Globularity: 0.0587175	Sterimol/B1: 2.80473	Sterimol/B2: 2.80992	Sterimol/B3: 2.97428
Sterimol/B4: 5.17515	Sterimol/L: 12.1147

Surface and Volume Properties
Accessible surface: 368.131	Positive charged surface: 257.259	Negative charged surface: 110.871	Volume: 170.625
Hydrophobic surface: 284.975	Hydrophilic surface: 83.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00834122
CHEMDIV-ZINC00128546