MMsINC Database Search


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MMsINC code: MMs00120703

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=Cc1c2c([nH]c1)c(ccc2)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8749 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.35658	SlogP: 2.54277	Reactive groups: 1

Topological Properties
Globularity: 0.0604245	Sterimol/B1: 2.13093	Sterimol/B2: 3.35833	Sterimol/B3: 3.47296
Sterimol/B4: 5.90638	Sterimol/L: 11.6278

Surface and Volume Properties
Accessible surface: 372.727	Positive charged surface: 214.304	Negative charged surface: 152.463	Volume: 175.5
Hydrophobic surface: 248.613	Hydrophilic surface: 124.114

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.