MMsINC Database Search


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MMsINC code: MMs03019983

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(NC(Cc1ccccc1)C)C(C)=C

InChI:

InChI=1/C13H17NO/c1-10(2)13(15)14-11(3)9-12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.321 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.43287	SlogP: 2.30987	Reactive groups: 0

Topological Properties
Globularity: 0.196286	Sterimol/B1: 2.29246	Sterimol/B2: 3.07541	Sterimol/B3: 3.96551
Sterimol/B4: 7.53765	Sterimol/L: 11.6825

Surface and Volume Properties
Accessible surface: 442.015	Positive charged surface: 257.833	Negative charged surface: 184.181	Volume: 223.25
Hydrophobic surface: 355.736	Hydrophilic surface: 86.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.