MMsINC Database Search


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MMsINC code: MMs02684205

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)N1CCCC1

InChI:

InChI=1/C14H19NO2/c1-11(2)17-13-7-5-6-12(10-13)14(16)15-8-3-4-9-15/h5-7,10-11H,3-4,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8592 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.6822	SlogP: 2.7098	Reactive groups: 0

Topological Properties
Globularity: 0.0551324	Sterimol/B1: 2.19522	Sterimol/B2: 2.68757	Sterimol/B3: 3.87342
Sterimol/B4: 7.1997	Sterimol/L: 13.9633

Surface and Volume Properties
Accessible surface: 482.673	Positive charged surface: 332.658	Negative charged surface: 150.014	Volume: 242.625
Hydrophobic surface: 396.99	Hydrophilic surface: 85.683

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.