MMsINC Database Search


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MMsINC code: MMs02399822

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

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

InChI:

InChI=1/C13H17NO/c1-11(2)10-14-13(15)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,14,15)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8828 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.76758	SlogP: 2.472	Reactive groups: 0

Topological Properties
Globularity: 0.0746363	Sterimol/B1: 2.51836	Sterimol/B2: 2.96893	Sterimol/B3: 3.99373
Sterimol/B4: 5.73766	Sterimol/L: 13.912

Surface and Volume Properties
Accessible surface: 453.004	Positive charged surface: 296.228	Negative charged surface: 156.776	Volume: 223
Hydrophobic surface: 387.406	Hydrophilic surface: 65.598

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.