MMsINC Database Search


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MMsINC code: MMs00734927

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(=O)N1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-18(19-13-5-2-6-14-19)21-17-11-9-16(10-12-17)15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8589 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.6468	SlogP: 4.3383	Reactive groups: 0

Topological Properties
Globularity: 0.0390334	Sterimol/B1: 3.18047	Sterimol/B2: 3.56285	Sterimol/B3: 3.67537
Sterimol/B4: 3.80911	Sterimol/L: 17.9774

Surface and Volume Properties
Accessible surface: 540.84	Positive charged surface: 341.672	Negative charged surface: 189.146	Volume: 285.375
Hydrophobic surface: 514.107	Hydrophilic surface: 26.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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.