MMsINC Database Search


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MMsINC code: MMs02828167

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)Cc1ccc(N)cc1)CCC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)7-8-16-13(15)9-11-3-5-12(14)6-4-11/h3-6,10H,7-9,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8589 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.10838	SlogP: 2.40057	Reactive groups: 1

Topological Properties
Globularity: 0.0523976	Sterimol/B1: 2.99294	Sterimol/B2: 3.17957	Sterimol/B3: 3.82788
Sterimol/B4: 4.03506	Sterimol/L: 16.4324

Surface and Volume Properties
Accessible surface: 492.014	Positive charged surface: 344.613	Negative charged surface: 147.401	Volume: 236.125
Hydrophobic surface: 354.971	Hydrophilic surface: 137.043

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.