MMsINC Database Search


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MMsINC code: MMs01742621

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

OCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C11H13NO/c1-8-9(6-7-13)10-4-2-3-5-11(10)12-8/h2-5,12-13H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5226 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.82066	SlogP: 2.01109	Reactive groups: 0

Topological Properties
Globularity: 0.0723215	Sterimol/B1: 2.31178	Sterimol/B2: 2.67761	Sterimol/B3: 2.83617
Sterimol/B4: 6.28642	Sterimol/L: 11.348

Surface and Volume Properties
Accessible surface: 385.076	Positive charged surface: 249.046	Negative charged surface: 131.036	Volume: 183.125
Hydrophobic surface: 303.955	Hydrophilic surface: 81.121

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.