MMsINC Database Search


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MMsINC code: MMs00592627

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C(CC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.527 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.18882	SlogP: 2.7606	Reactive groups: 0

Topological Properties
Globularity: 0.0160001	Sterimol/B1: 2.3776	Sterimol/B2: 2.37787	Sterimol/B3: 3.46569
Sterimol/B4: 4.94642	Sterimol/L: 12.7803

Surface and Volume Properties
Accessible surface: 377.752	Positive charged surface: 218.974	Negative charged surface: 152.239	Volume: 178.25
Hydrophobic surface: 282.647	Hydrophilic surface: 95.105

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.