MMsINC Database Search


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MMsINC code: MMs01731013

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C(Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6958 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.04852	SlogP: 2.29937	Reactive groups: 1

Topological Properties
Globularity: 0.0627826	Sterimol/B1: 2.88377	Sterimol/B2: 3.35771	Sterimol/B3: 3.72741
Sterimol/B4: 5.07701	Sterimol/L: 11.9277

Surface and Volume Properties
Accessible surface: 380.387	Positive charged surface: 226.406	Negative charged surface: 150.078	Volume: 180.25
Hydrophobic surface: 303.904	Hydrophilic surface: 76.483

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.