MMsINC Database Search


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MMsINC code: MMs02432085

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(NC1CC1)\C=C/c1ccccc1

InChI:

InChI=1/C12H13NO/c14-12(13-11-7-8-11)9-6-10-4-2-1-3-5-10/h1-6,9,11H,7-8H2,(H,13,14)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1016 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.58921	SlogP: 1.9784	Reactive groups: 0

Topological Properties
Globularity: 0.0830408	Sterimol/B1: 2.4077	Sterimol/B2: 3.08083	Sterimol/B3: 3.21508
Sterimol/B4: 6.03281	Sterimol/L: 12.407

Surface and Volume Properties
Accessible surface: 418.304	Positive charged surface: 259.802	Negative charged surface: 158.502	Volume: 198.25
Hydrophobic surface: 347.331	Hydrophilic surface: 70.973

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.