MMsINC Database Search


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MMsINC code: MMs02656875

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

OC(C(=O)Nc1ccccc1)C1CCCCC1

InChI:

InChI=1/C14H19NO2/c16-13(11-7-3-1-4-8-11)14(17)15-12-9-5-2-6-10-12/h2,5-6,9-11,13,16H,1,3-4,7-8H2,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4397 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.5588	SlogP: 2.5663	Reactive groups: 0

Topological Properties
Globularity: 0.0995556	Sterimol/B1: 3.25079	Sterimol/B2: 3.88547	Sterimol/B3: 4.01318
Sterimol/B4: 4.93895	Sterimol/L: 14.4582

Surface and Volume Properties
Accessible surface: 459.684	Positive charged surface: 309.418	Negative charged surface: 150.266	Volume: 240.125
Hydrophobic surface: 388.119	Hydrophilic surface: 71.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.