MMsINC Database Search


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MMsINC code: MMs02901065

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

OCCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H13NO/c13-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12-13H,3-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5449 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.70904	SlogP: 2.09277	Reactive groups: 0

Topological Properties
Globularity: 0.058315	Sterimol/B1: 2.54956	Sterimol/B2: 2.86782	Sterimol/B3: 3.11487
Sterimol/B4: 6.40336	Sterimol/L: 12.6281

Surface and Volume Properties
Accessible surface: 396.139	Positive charged surface: 259.555	Negative charged surface: 131.865	Volume: 184.375
Hydrophobic surface: 295.028	Hydrophilic surface: 101.111

Pharmacophoric Properties
Hydrogen bond donors: 2	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.