MMsINC Database Search


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MMsINC code: MMs02630680

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C(N(CC)c1ccccc1C)\C=C/C

InChI:

InChI=1/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3745 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.79529	SlogP: 2.92402	Reactive groups: 0

Topological Properties
Globularity: 0.249322	Sterimol/B1: 2.44732	Sterimol/B2: 3.52877	Sterimol/B3: 4.51367
Sterimol/B4: 6.73708	Sterimol/L: 12.2633

Surface and Volume Properties
Accessible surface: 428.911	Positive charged surface: 265.28	Negative charged surface: 163.632	Volume: 220.75
Hydrophobic surface: 377.562	Hydrophilic surface: 51.349

Pharmacophoric Properties
Hydrogen bond donors: 0	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.