MMsINC Database Search


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MMsINC code: MMs02299285

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C(Nc1ccccc1)\C=C\C

InChI:

InChI=1/C10H11NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h2-8H,1H3,(H,11,12)/b6-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7452 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.4136	SlogP: 2.2012	Reactive groups: 0

Topological Properties
Globularity: 0.0184004	Sterimol/B1: 2.26815	Sterimol/B2: 2.57828	Sterimol/B3: 3.84472
Sterimol/B4: 3.85452	Sterimol/L: 13.4387

Surface and Volume Properties
Accessible surface: 378.144	Positive charged surface: 220.48	Negative charged surface: 157.664	Volume: 169.625
Hydrophobic surface: 315.51	Hydrophilic surface: 62.634

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.