MMsINC Database Search


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MMsINC code: MMs03405486

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C14H17NO2/c1-2-11-17-13-7-5-12(6-8-13)14(16)15-9-3-4-10-15/h2,5-8H,1,3-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7301 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.52401	SlogP: 2.4874	Reactive groups: 0

Topological Properties
Globularity: 0.0271145	Sterimol/B1: 2.49819	Sterimol/B2: 3.51062	Sterimol/B3: 3.59718
Sterimol/B4: 4.47276	Sterimol/L: 16.7405

Surface and Volume Properties
Accessible surface: 476.427	Positive charged surface: 313.038	Negative charged surface: 163.389	Volume: 236.75
Hydrophobic surface: 371.835	Hydrophilic surface: 104.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.